Molecule SMILES: ON=C1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.35329, 1.68876, 1.51456
Dipole moment mu (Debye): 1.3376
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 821.6884
Zero-point vibrational energy (Hartree): 0.107914
Internal energy at 0 K (Hartree): -378.597348
Internal energy at 298.15 K (Hartree): -378.591085
Enthalpy at 298.15 K (Hartree): -378.590141
Free energy at 298.15 K (Hartree): -378.627638
Heat capacity at 298.15 K (cal/mol K): 24.508
Atomization energy at 0 K (kcal/mol): -1336.311163441
Atomization energy at 298.15 K (kcal/mol): -1344.823950535
Atomization enthalpy at 298.15 K (kcal/mol): -1352.528506037
Atomization free energy at 298.15 K (kcal/mol): -1241.316340985