Molecule SMILES: O=CNC1CNCC1=O
Rotational constants A, B, C (GHz): 2.93603, 1.21544, 0.89766
Dipole moment mu (Debye): 1.7909
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1243.492
Zero-point vibrational energy (Hartree): 0.137071
Internal energy at 0 K (Hartree): -455.183719
Internal energy at 298.15 K (Hartree): -455.175293
Enthalpy at 298.15 K (Hartree): -455.174349
Free energy at 298.15 K (Hartree): -455.21763
Heat capacity at 298.15 K (cal/mol K): 30.537
Atomization energy at 0 K (kcal/mol): -1663.397719655
Atomization energy at 298.15 K (kcal/mol): -1673.218863014
Atomization enthalpy at 298.15 K (kcal/mol): -1682.701779022
Atomization free energy at 298.15 K (kcal/mol): -1547.921003439