Molecule SMILES: ON=C1C2CN2C1C=O
Rotational constants A, B, C (GHz): 2.30009, 1.70176, 1.17065
Dipole moment mu (Debye): 1.2506
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1036.8844
Zero-point vibrational energy (Hartree): 0.110886
Internal energy at 0 K (Hartree): -453.846928
Internal energy at 298.15 K (Hartree): -453.838661
Enthalpy at 298.15 K (Hartree): -453.837716
Free energy at 298.15 K (Hartree): -453.88051
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1452.40095595
Atomization energy at 298.15 K (kcal/mol): -1460.544767752
Atomization enthalpy at 298.15 K (kcal/mol): -1468.841064241
Atomization free energy at 298.15 K (kcal/mol): -1350.088751045