Molecule SMILES: CC1(O)CCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.46756, 1.52975, 1.19293
Dipole moment mu (Debye): 3.1822
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0989
HOMO-LUMO gap (Hartree): 0.1404
Electronic spatial extent r2 (Bohr^2): 1070.8043
Zero-point vibrational energy (Hartree): 0.133869
Internal energy at 0 K (Hartree): -459.001737
Internal energy at 298.15 K (Hartree): -458.992924
Enthalpy at 298.15 K (Hartree): -458.99198
Free energy at 298.15 K (Hartree): -459.035134
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1710.0774866561
Atomization energy at 298.15 K (kcal/mol): -1719.656411541
Atomization enthalpy at 298.15 K (kcal/mol): -1729.139327549
Atomization free energy at 298.15 K (kcal/mol): -1594.6384209801