Molecule SMILES: CCC1(CC1O)C(C)=O
Rotational constants A, B, C (GHz): 1.83489, 1.47151, 1.04763
Dipole moment mu (Debye): 2.1007
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1266.9079
Zero-point vibrational energy (Hartree): 0.179364
Internal energy at 0 K (Hartree): -424.236284
Internal energy at 298.15 K (Hartree): -424.225866
Enthalpy at 298.15 K (Hartree): -424.224922
Free energy at 298.15 K (Hartree): -424.271557
Heat capacity at 298.15 K (cal/mol K): 38.19
Atomization energy at 0 K (kcal/mol): -1993.2484530141
Atomization energy at 298.15 K (kcal/mol): -2005.3750644391
Atomization enthalpy at 298.15 K (kcal/mol): -2017.229964467
Atomization free energy at 298.15 K (kcal/mol): -1852.50069435