Molecule SMILES: ON=C1CC2NC2C1=O
Rotational constants A, B, C (GHz): 3.09101, 1.45443, 1.10534
Dipole moment mu (Debye): 3.2683
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1060.5188
Zero-point vibrational energy (Hartree): 0.113112
Internal energy at 0 K (Hartree): -453.89258
Internal energy at 298.15 K (Hartree): -453.885015
Enthalpy at 298.15 K (Hartree): -453.884071
Free energy at 298.15 K (Hartree): -453.924846
Heat capacity at 298.15 K (cal/mol K): 28.796
Atomization energy at 0 K (kcal/mol): -1481.047996818
Atomization energy at 298.15 K (kcal/mol): -1489.6323199381
Atomization enthalpy at 298.15 K (kcal/mol): -1497.929243936
Atomization free energy at 298.15 K (kcal/mol): -1377.909990069