Molecule SMILES: CCC(C)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.52382, 0.99881, 0.9662
Dipole moment mu (Debye): 2.8145
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1423.2104
Zero-point vibrational energy (Hartree): 0.203357
Internal energy at 0 K (Hartree): -388.300807
Internal energy at 298.15 K (Hartree): -388.290304
Enthalpy at 298.15 K (Hartree): -388.289359
Free energy at 298.15 K (Hartree): -388.336392
Heat capacity at 298.15 K (cal/mol K): 38.599
Atomization energy at 0 K (kcal/mol): -2170.0704490701
Atomization energy at 298.15 K (kcal/mol): -2183.9214552271
Atomization enthalpy at 298.15 K (kcal/mol): -2196.961719756
Atomization free energy at 298.15 K (kcal/mol): -2016.4035351141