Molecule SMILES: O=CNC1CNC(=O)C1
Rotational constants A, B, C (GHz): 4.37709, 0.90676, 0.84488
Dipole moment mu (Debye): 1.7536
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1342.7758
Zero-point vibrational energy (Hartree): 0.137685
Internal energy at 0 K (Hartree): -455.216578
Internal energy at 298.15 K (Hartree): -455.208089
Enthalpy at 298.15 K (Hartree): -455.207145
Free energy at 298.15 K (Hartree): -455.251648
Heat capacity at 298.15 K (cal/mol K): 30.55
Atomization energy at 0 K (kcal/mol): -1684.017037886
Atomization energy at 298.15 K (kcal/mol): -1693.798648178
Atomization enthalpy at 298.15 K (kcal/mol): -1703.281564186
Atomization free energy at 298.15 K (kcal/mol): -1569.267604601