Molecule SMILES: OC12CC1C=CC1NC21
Rotational constants A, B, C (GHz): 2.60236, 1.80621, 1.37146
Dipole moment mu (Debye): 2.1896
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 978.3599
Zero-point vibrational energy (Hartree): 0.149562
Internal energy at 0 K (Hartree): -401.914511
Internal energy at 298.15 K (Hartree): -401.907222
Enthalpy at 298.15 K (Hartree): -401.906278
Free energy at 298.15 K (Hartree): -401.945709
Heat capacity at 298.15 K (cal/mol K): 30.295
Atomization energy at 0 K (kcal/mol): -1779.7473008901
Atomization energy at 298.15 K (kcal/mol): -1791.1717297441
Atomization enthalpy at 298.15 K (kcal/mol): -1801.247641757
Atomization free energy at 298.15 K (kcal/mol): -1656.4468024621