Molecule SMILES: CC1=C(N=NO1)C1CO1
Rotational constants A, B, C (GHz): 3.12803, 1.39042, 1.03166
Dipole moment mu (Debye): 3.1386
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1106.4779
Zero-point vibrational energy (Hartree): 0.111606
Internal energy at 0 K (Hartree): -453.905764
Internal energy at 298.15 K (Hartree): -453.897837
Enthalpy at 298.15 K (Hartree): -453.896893
Free energy at 298.15 K (Hartree): -453.939032
Heat capacity at 298.15 K (cal/mol K): 28.423
Atomization energy at 0 K (kcal/mol): -1489.321075474
Atomization energy at 298.15 K (kcal/mol): -1497.678240336
Atomization enthalpy at 298.15 K (kcal/mol): -1505.975164334
Atomization free energy at 298.15 K (kcal/mol): -1386.811832743