Molecule SMILES: O=CNC(=O)C1CN1
Rotational constants A, B, C (GHz): 6.52234, 1.13153, 1.03541
Dipole moment mu (Debye): 4.6803
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1089.6977
Zero-point vibrational energy (Hartree): 0.107516
Internal energy at 0 K (Hartree): -415.877084
Internal energy at 298.15 K (Hartree): -415.869368
Enthalpy at 298.15 K (Hartree): -415.868424
Free energy at 298.15 K (Hartree): -415.910012
Heat capacity at 298.15 K (cal/mol K): 26.609
Atomization energy at 0 K (kcal/mol): -1375.1721683021
Atomization energy at 298.15 K (kcal/mol): -1382.77255731
Atomization enthalpy at 298.15 K (kcal/mol): -1390.477112812
Atomization free energy at 298.15 K (kcal/mol): -1281.576690916