Molecule SMILES: ON=C1C2CC2N2CC12
Rotational constants A, B, C (GHz): 3.08851, 1.5025, 1.15653
Dipole moment mu (Debye): 0.9151
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1055.5286
Zero-point vibrational energy (Hartree): 0.137206
Internal energy at 0 K (Hartree): -417.919853
Internal energy at 298.15 K (Hartree): -417.912577
Enthalpy at 298.15 K (Hartree): -417.911633
Free energy at 298.15 K (Hartree): -417.951397
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1634.495282624
Atomization energy at 298.15 K (kcal/mol): -1645.0386888421
Atomization enthalpy at 298.15 K (kcal/mol): -1654.52160485
Atomization free energy at 298.15 K (kcal/mol): -1517.789276277