Molecule SMILES: CC1N2CC2(C=O)C1=O
Rotational constants A, B, C (GHz): 3.03729, 1.3375, 1.02934
Dipole moment mu (Debye): 2.7915
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1142.1167
Zero-point vibrational energy (Hartree): 0.122136
Internal energy at 0 K (Hartree): -437.864419
Internal energy at 298.15 K (Hartree): -437.855848
Enthalpy at 298.15 K (Hartree): -437.854904
Free energy at 298.15 K (Hartree): -437.897889
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1611.980887213
Atomization energy at 298.15 K (kcal/mol): -1620.823116532
Atomization enthalpy at 298.15 K (kcal/mol): -1629.713036535
Atomization free energy at 298.15 K (kcal/mol): -1503.2210273331