Molecule SMILES: CCC1CC(CO1)C=O
Rotational constants A, B, C (GHz): 4.78684, 0.83235, 0.77793
Dipole moment mu (Debye): 2.6454
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1515.0584
Zero-point vibrational energy (Hartree): 0.182003
Internal energy at 0 K (Hartree): -424.247598
Internal energy at 298.15 K (Hartree): -424.23809
Enthalpy at 298.15 K (Hartree): -424.237146
Free energy at 298.15 K (Hartree): -424.283581
Heat capacity at 298.15 K (cal/mol K): 34.118
Atomization energy at 0 K (kcal/mol): -2000.3480898401
Atomization energy at 298.15 K (kcal/mol): -2013.0457344551
Atomization enthalpy at 298.15 K (kcal/mol): -2024.900634483
Atomization free energy at 298.15 K (kcal/mol): -1860.0458625661