Molecule SMILES: NC1=C(C=O)C2NC2C1
Rotational constants A, B, C (GHz): 2.26915, 1.65935, 1.03098
Dipole moment mu (Debye): 5.2084
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1132.0262
Zero-point vibrational energy (Hartree): 0.137108
Internal energy at 0 K (Hartree): -418.010828
Internal energy at 298.15 K (Hartree): -418.002708
Enthalpy at 298.15 K (Hartree): -418.001763
Free energy at 298.15 K (Hartree): -418.043358
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1691.582913899
Atomization energy at 298.15 K (kcal/mol): -1701.596702521
Atomization enthalpy at 298.15 K (kcal/mol): -1711.07899102
Atomization free energy at 298.15 K (kcal/mol): -1575.495631426