Molecule SMILES: C1C2C3OC22C=CC1C32
Rotational constants A, B, C (GHz): 3.18199, 2.21163, 1.76251
Dipole moment mu (Debye): 2.2774
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 810.9234
Zero-point vibrational energy (Hartree): 0.138831
Internal energy at 0 K (Hartree): -384.602849
Internal energy at 298.15 K (Hartree): -384.597204
Enthalpy at 298.15 K (Hartree): -384.59626
Free energy at 298.15 K (Hartree): -384.632355
Heat capacity at 298.15 K (cal/mol K): 25.375
Atomization energy at 0 K (kcal/mol): -1733.12338219
Atomization energy at 298.15 K (kcal/mol): -1744.691510605
Atomization enthalpy at 298.15 K (kcal/mol): -1754.174426613
Atomization free energy at 298.15 K (kcal/mol): -1615.754726339