Molecule SMILES: CC1=CC2(O)CC2C1O
Rotational constants A, B, C (GHz): 2.75186, 1.43267, 1.07395
Dipole moment mu (Debye): 1.5298
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1153.8932
Zero-point vibrational energy (Hartree): 0.157924
Internal energy at 0 K (Hartree): -423.015779
Internal energy at 298.15 K (Hartree): -423.006804
Enthalpy at 298.15 K (Hartree): -423.00586
Free energy at 298.15 K (Hartree): -423.048824
Heat capacity at 298.15 K (cal/mol K): 34.699
Atomization energy at 0 K (kcal/mol): -1855.2222008831
Atomization energy at 298.15 K (kcal/mol): -1866.477202307
Atomization enthalpy at 298.15 K (kcal/mol): -1877.146110325
Atomization free energy at 298.15 K (kcal/mol): -1726.4473139391