Molecule SMILES: CC1C2C3C1C2(C)C3=O
Rotational constants A, B, C (GHz): 3.13792, 1.40633, 1.10998
Dipole moment mu (Debye): 3.3295
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1137.705
Zero-point vibrational energy (Hartree): 0.158456
Internal energy at 0 K (Hartree): -385.8474
Internal energy at 298.15 K (Hartree): -385.839138
Enthalpy at 298.15 K (Hartree): -385.838193
Free energy at 298.15 K (Hartree): -385.87991
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1886.2387157351
Atomization energy at 298.15 K (kcal/mol): -1897.9417585851
Atomization enthalpy at 298.15 K (kcal/mol): -1908.610039094
Atomization free energy at 298.15 K (kcal/mol): -1757.3841351481