Molecule SMILES: OC1C=CC2C1C1CN21
Rotational constants A, B, C (GHz): 3.26873, 1.52829, 1.31239
Dipole moment mu (Debye): 0.9841
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 999.0709
Zero-point vibrational energy (Hartree): 0.149749
Internal energy at 0 K (Hartree): -401.899468
Internal energy at 298.15 K (Hartree): -401.892361
Enthalpy at 298.15 K (Hartree): -401.891417
Free energy at 298.15 K (Hartree): -401.930775
Heat capacity at 298.15 K (cal/mol K): 29.028
Atomization energy at 0 K (kcal/mol): -1770.3076830031
Atomization energy at 298.15 K (kcal/mol): -1781.8463184951
Atomization enthalpy at 298.15 K (kcal/mol): -1791.922230508
Atomization free energy at 298.15 K (kcal/mol): -1647.075583056