Molecule SMILES: ON=C1CC2(CN2)C1
Rotational constants A, B, C (GHz): 6.34999, 1.15659, 1.06953
Dipole moment mu (Debye): 1.4796
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1089.3415
Zero-point vibrational energy (Hartree): 0.129789
Internal energy at 0 K (Hartree): -379.835895
Internal energy at 298.15 K (Hartree): -379.828284
Enthalpy at 298.15 K (Hartree): -379.82734
Free energy at 298.15 K (Hartree): -379.868131
Heat capacity at 298.15 K (cal/mol K): 28.714
Atomization energy at 0 K (kcal/mol): -1485.65893295
Atomization energy at 298.15 K (kcal/mol): -1495.1029434001
Atomization enthalpy at 298.15 K (kcal/mol): -1503.993490912
Atomization free energy at 298.15 K (kcal/mol): -1378.514281236