Molecule SMILES: CC(=O)C1(CO)CC1O
Rotational constants A, B, C (GHz): 2.14894, 1.49927, 1.04188
Dipole moment mu (Debye): 3.9766
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1186.9841
Zero-point vibrational energy (Hartree): 0.156695
Internal energy at 0 K (Hartree): -460.163344
Internal energy at 298.15 K (Hartree): -460.153744
Enthalpy at 298.15 K (Hartree): -460.1528
Free energy at 298.15 K (Hartree): -460.197495
Heat capacity at 298.15 K (cal/mol K): 35.916
Atomization energy at 0 K (kcal/mol): -1811.1447137051
Atomization energy at 298.15 K (kcal/mol): -1822.0068944951
Atomization enthalpy at 298.15 K (kcal/mol): -1832.6758025131
Atomization free energy at 298.15 K (kcal/mol): -1682.8078280431