Molecule SMILES: N=C1OC2C3CC3C2=C1
Rotational constants A, B, C (GHz): 4.45247, 1.35307, 1.22076
Dipole moment mu (Debye): 3.9524
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1019.4418
Zero-point vibrational energy (Hartree): 0.126387
Internal energy at 0 K (Hartree): -400.708753
Internal energy at 298.15 K (Hartree): -400.702159
Enthalpy at 298.15 K (Hartree): -400.701215
Free energy at 298.15 K (Hartree): -400.739679
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1650.974923982
Atomization energy at 298.15 K (kcal/mol): -1661.058366103
Atomization enthalpy at 298.15 K (kcal/mol): -1669.948286106
Atomization free energy at 298.15 K (kcal/mol): -1540.874704878