Molecule SMILES: N=C1OC2C3CC(=C1)C23
Rotational constants A, B, C (GHz): 3.90093, 1.60143, 1.30378
Dipole moment mu (Debye): 3.4267
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 954.8218
Zero-point vibrational energy (Hartree): 0.125875
Internal energy at 0 K (Hartree): -400.670543
Internal energy at 298.15 K (Hartree): -400.664003
Enthalpy at 298.15 K (Hartree): -400.663059
Free energy at 298.15 K (Hartree): -400.701329
Heat capacity at 298.15 K (cal/mol K): 26.849
Atomization energy at 0 K (kcal/mol): -1626.997805092
Atomization energy at 298.15 K (kcal/mol): -1637.115132699
Atomization enthalpy at 298.15 K (kcal/mol): -1646.005052702
Atomization free energy at 298.15 K (kcal/mol): -1516.809734728