Molecule SMILES: CCC1C2C(C)C2C1=O
Rotational constants A, B, C (GHz): 2.07032, 1.40043, 1.10273
Dipole moment mu (Debye): 3.1226
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1243.5136
Zero-point vibrational energy (Hartree): 0.181553
Internal energy at 0 K (Hartree): -387.087776
Internal energy at 298.15 K (Hartree): -387.078452
Enthalpy at 298.15 K (Hartree): -387.077508
Free energy at 298.15 K (Hartree): -387.122137
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -2036.7341992051
Atomization energy at 298.15 K (kcal/mol): -2049.5479329851
Atomization enthalpy at 298.15 K (kcal/mol): -2061.402833013
Atomization free energy at 298.15 K (kcal/mol): -1895.6701760051