Molecule SMILES: CCC1(C)CC(O1)C=O
Rotational constants A, B, C (GHz): 3.72216, 0.93709, 0.90319
Dipole moment mu (Debye): 2.188
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1396.7027
Zero-point vibrational energy (Hartree): 0.179294
Internal energy at 0 K (Hartree): -424.230175
Internal energy at 298.15 K (Hartree): -424.220107
Enthalpy at 298.15 K (Hartree): -424.219163
Free energy at 298.15 K (Hartree): -424.266075
Heat capacity at 298.15 K (cal/mol K): 36.326
Atomization energy at 0 K (kcal/mol): -1989.415000533
Atomization energy at 298.15 K (kcal/mol): -2001.7612401081
Atomization enthalpy at 298.15 K (kcal/mol): -2013.616140136
Atomization free energy at 298.15 K (kcal/mol): -1849.0606900121