Molecule SMILES: CC12C3CC1C3C2C=O
Rotational constants A, B, C (GHz): 3.26207, 1.29812, 1.0975
Dipole moment mu (Debye): 3.1281
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1145.2406
Zero-point vibrational energy (Hartree): 0.158373
Internal energy at 0 K (Hartree): -385.828981
Internal energy at 298.15 K (Hartree): -385.820943
Enthalpy at 298.15 K (Hartree): -385.819998
Free energy at 298.15 K (Hartree): -385.861651
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1874.6806274641
Atomization energy at 298.15 K (kcal/mol): -1886.5242323301
Atomization enthalpy at 298.15 K (kcal/mol): -1897.192512839
Atomization free energy at 298.15 K (kcal/mol): -1745.9264483171