Molecule SMILES: N=C1OC2CC1C2C#N
Rotational constants A, B, C (GHz): 4.32187, 1.18945, 1.12617
Dipole moment mu (Debye): 2.3007
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1069.2625
Zero-point vibrational energy (Hartree): 0.114864
Internal energy at 0 K (Hartree): -416.808666
Internal energy at 298.15 K (Hartree): -416.801774
Enthalpy at 298.15 K (Hartree): -416.80083
Free energy at 298.15 K (Hartree): -416.840082
Heat capacity at 298.15 K (cal/mol K): 26.849
Atomization energy at 0 K (kcal/mol): -1565.0670593551
Atomization energy at 298.15 K (kcal/mol): -1574.074323541
Atomization enthalpy at 298.15 K (kcal/mol): -1582.371247539
Atomization free energy at 298.15 K (kcal/mol): -1461.651693628