Molecule SMILES: N=C(C=O)N1CC(=O)C1
Rotational constants A, B, C (GHz): 3.33971, 1.12332, 0.85206
Dipole moment mu (Debye): 1.2932
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1256.0774
Zero-point vibrational energy (Hartree): 0.110831
Internal energy at 0 K (Hartree): -453.947022
Internal energy at 298.15 K (Hartree): -453.938501
Enthalpy at 298.15 K (Hartree): -453.937556
Free energy at 298.15 K (Hartree): -453.981225
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1515.210841796
Atomization energy at 298.15 K (kcal/mol): -1523.195266312
Atomization enthalpy at 298.15 K (kcal/mol): -1531.491562801
Atomization free energy at 298.15 K (kcal/mol): -1413.28831998