Molecule SMILES: O=CN(CC1CN1)C=O
Rotational constants A, B, C (GHz): 3.21168, 0.95342, 0.80948
Dipole moment mu (Debye): 6.1217
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1399.3272
Zero-point vibrational energy (Hartree): 0.134868
Internal energy at 0 K (Hartree): -455.144183
Internal energy at 298.15 K (Hartree): -455.135042
Enthalpy at 298.15 K (Hartree): -455.134098
Free energy at 298.15 K (Hartree): -455.179623
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1638.588523831
Atomization energy at 298.15 K (kcal/mol): -1647.960998255
Atomization enthalpy at 298.15 K (kcal/mol): -1657.443914263
Atomization free energy at 298.15 K (kcal/mol): -1524.071268876