Molecule SMILES: NC(=N)N1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.66089, 1.68235, 1.1224
Dipole moment mu (Debye): 1.1059
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1052.8142
Zero-point vibrational energy (Hartree): 0.125471
Internal energy at 0 K (Hartree): -434.073448
Internal energy at 298.15 K (Hartree): -434.065541
Enthalpy at 298.15 K (Hartree): -434.064597
Free energy at 298.15 K (Hartree): -434.106008
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1582.273356135
Atomization energy at 298.15 K (kcal/mol): -1591.531623921
Atomization enthalpy at 298.15 K (kcal/mol): -1600.421543924
Atomization free energy at 298.15 K (kcal/mol): -1472.582272899