Molecule SMILES: C1C=C2C3OC4C1C2C34
Rotational constants A, B, C (GHz): 3.12244, 2.17349, 2.03315
Dipole moment mu (Debye): 1.298
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 782.9804
Zero-point vibrational energy (Hartree): 0.138278
Internal energy at 0 K (Hartree): -384.578459
Internal energy at 298.15 K (Hartree): -384.572762
Enthalpy at 298.15 K (Hartree): -384.571817
Free energy at 298.15 K (Hartree): -384.608062
Heat capacity at 298.15 K (cal/mol K): 25.092
Atomization energy at 0 K (kcal/mol): -1717.8184376801
Atomization energy at 298.15 K (kcal/mol): -1729.3539356271
Atomization enthalpy at 298.15 K (kcal/mol): -1738.836224126
Atomization free energy at 298.15 K (kcal/mol): -1600.5106502021