Molecule SMILES: CC1(CC1C1CC1)C=O
Rotational constants A, B, C (GHz): 3.16744, 0.9228, 0.8984
Dipole moment mu (Debye): 3.176
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1423.9687
Zero-point vibrational energy (Hartree): 0.180825
Internal energy at 0 K (Hartree): -387.082379
Internal energy at 298.15 K (Hartree): -387.0728
Enthalpy at 298.15 K (Hartree): -387.071856
Free energy at 298.15 K (Hartree): -387.117294
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -2033.3475331321
Atomization energy at 298.15 K (kcal/mol): -2046.0012521171
Atomization enthalpy at 298.15 K (kcal/mol): -2057.856152145
Atomization free energy at 298.15 K (kcal/mol): -1892.6311499181