Molecule SMILES: N=C1CC2C3C(CN23)O1
Rotational constants A, B, C (GHz): 3.53163, 1.61765, 1.35266
Dipole moment mu (Debye): 1.9191
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 952.6536
Zero-point vibrational energy (Hartree): 0.139151
Internal energy at 0 K (Hartree): -417.975138
Internal energy at 298.15 K (Hartree): -417.968519
Enthalpy at 298.15 K (Hartree): -417.967575
Free energy at 298.15 K (Hartree): -418.006275
Heat capacity at 298.15 K (cal/mol K): 26.962
Atomization energy at 0 K (kcal/mol): -1669.1871176891
Atomization energy at 298.15 K (kcal/mol): -1680.1427973201
Atomization enthalpy at 298.15 K (kcal/mol): -1689.625713328
Atomization free energy at 298.15 K (kcal/mol): -1552.2257151791