Molecule SMILES: O=CNC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.18798, 1.1992, 0.95852
Dipole moment mu (Debye): 5.2635
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1182.0026
Zero-point vibrational energy (Hartree): 0.113455
Internal energy at 0 K (Hartree): -454.006258
Internal energy at 298.15 K (Hartree): -453.998092
Enthalpy at 298.15 K (Hartree): -453.997148
Free energy at 298.15 K (Hartree): -454.04019
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1552.38196492
Atomization energy at 298.15 K (kcal/mol): -1560.589155131
Atomization enthalpy at 298.15 K (kcal/mol): -1568.886079129
Atomization free energy at 298.15 K (kcal/mol): -1450.289388165