Molecule SMILES: OC12C3C1C1=CCC2C31
Rotational constants A, B, C (GHz): 3.04023, 1.91806, 1.6721
Dipole moment mu (Debye): 1.1007
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 864.1392
Zero-point vibrational energy (Hartree): 0.136164
Internal energy at 0 K (Hartree): -384.559846
Internal energy at 298.15 K (Hartree): -384.553247
Enthalpy at 298.15 K (Hartree): -384.552303
Free energy at 298.15 K (Hartree): -384.59018
Heat capacity at 298.15 K (cal/mol K): 28.289
Atomization energy at 0 K (kcal/mol): -1706.138612663
Atomization energy at 298.15 K (kcal/mol): -1717.1080974921
Atomization enthalpy at 298.15 K (kcal/mol): -1726.5910135
Atomization free energy at 298.15 K (kcal/mol): -1589.289534264