Molecule SMILES: CC1C2C3OC2C3C1O
Rotational constants A, B, C (GHz): 3.06283, 1.55133, 1.26948
Dipole moment mu (Debye): 3.0763
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1032.2836
Zero-point vibrational energy (Hartree): 0.159834
Internal energy at 0 K (Hartree): -422.963149
Internal energy at 298.15 K (Hartree): -422.955494
Enthalpy at 298.15 K (Hartree): -422.95455
Free energy at 298.15 K (Hartree): -422.995115
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1822.1964022131
Atomization energy at 298.15 K (kcal/mol): -1834.279715517
Atomization enthalpy at 298.15 K (kcal/mol): -1844.948623535
Atomization free energy at 298.15 K (kcal/mol): -1692.744433058