Molecule SMILES: CCC(=O)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.51282, 1.09644, 0.80764
Dipole moment mu (Debye): 2.9236
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1460.8444
Zero-point vibrational energy (Hartree): 0.180123
Internal energy at 0 K (Hartree): -424.236073
Internal energy at 298.15 K (Hartree): -424.225897
Enthalpy at 298.15 K (Hartree): -424.224953
Free energy at 298.15 K (Hartree): -424.272306
Heat capacity at 298.15 K (cal/mol K): 36.753
Atomization energy at 0 K (kcal/mol): -1993.116048615
Atomization energy at 298.15 K (kcal/mol): -2005.394517218
Atomization enthalpy at 298.15 K (kcal/mol): -2017.2494172461
Atomization free energy at 298.15 K (kcal/mol): -1852.970698591