Molecule SMILES: OC1C2C=CC1C1NC21
Rotational constants A, B, C (GHz): 2.88136, 1.80862, 1.6177
Dipole moment mu (Debye): 3.1844
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 901.6393
Zero-point vibrational energy (Hartree): 0.151257
Internal energy at 0 K (Hartree): -401.91092
Internal energy at 298.15 K (Hartree): -401.904482
Enthalpy at 298.15 K (Hartree): -401.903538
Free energy at 298.15 K (Hartree): -401.94117
Heat capacity at 298.15 K (cal/mol K): 28.199
Atomization energy at 0 K (kcal/mol): -1777.493916071
Atomization energy at 298.15 K (kcal/mol): -1789.4523550841
Atomization enthalpy at 298.15 K (kcal/mol): -1799.528267097
Atomization free energy at 298.15 K (kcal/mol): -1653.598539111