Molecule SMILES: N=CN1CC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.48245, 1.22638, 0.91731
Dipole moment mu (Debye): 3.3168
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1186.41
Zero-point vibrational energy (Hartree): 0.11204
Internal energy at 0 K (Hartree): -453.997251
Internal energy at 298.15 K (Hartree): -453.988937
Enthalpy at 298.15 K (Hartree): -453.987993
Free energy at 298.15 K (Hartree): -454.031519
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1546.729991357
Atomization energy at 298.15 K (kcal/mol): -1554.844310236
Atomization enthalpy at 298.15 K (kcal/mol): -1563.141234234
Atomization free energy at 298.15 K (kcal/mol): -1444.848257626