Molecule SMILES: O=CC1CC(=O)O1
Rotational constants A, B, C (GHz): 6.42998, 1.91271, 1.74179
Dipole moment mu (Debye): 4.8676
Isotropic polarizability alpha (Bohr^3): 47.88
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 693.6514
Zero-point vibrational energy (Hartree): 0.077251
Internal energy at 0 K (Hartree): -380.415966
Internal energy at 298.15 K (Hartree): -380.409727
Enthalpy at 298.15 K (Hartree): -380.408783
Free energy at 298.15 K (Hartree): -380.446784
Heat capacity at 298.15 K (cal/mol K): 21.184
Atomization energy at 0 K (kcal/mol): -1150.8822539411
Atomization energy at 298.15 K (kcal/mol): -1156.74381551
Atomization enthalpy at 298.15 K (kcal/mol): -1162.670010506
Atomization free energy at 298.15 K (kcal/mol): -1078.821002908