Molecule SMILES: CN1CC(=O)C1CC=O
Rotational constants A, B, C (GHz): 2.40381, 1.15174, 0.82838
Dipole moment mu (Debye): 3.1736
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1357.4665
Zero-point vibrational energy (Hartree): 0.144421
Internal energy at 0 K (Hartree): -439.080032
Internal energy at 298.15 K (Hartree): -439.070522
Enthalpy at 298.15 K (Hartree): -439.069578
Free energy at 298.15 K (Hartree): -439.116004
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -1746.9373653161
Atomization energy at 298.15 K (kcal/mol): -1756.967469172
Atomization enthalpy at 298.15 K (kcal/mol): -1767.043381185
Atomization free energy at 298.15 K (kcal/mol): -1626.376571182