Molecule SMILES: OC1CC=CC2NC12
Rotational constants A, B, C (GHz): 3.27814, 2.19558, 1.51338
Dipole moment mu (Debye): 1.7273
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 845.008
Zero-point vibrational energy (Hartree): 0.144643
Internal energy at 0 K (Hartree): -363.845705
Internal energy at 298.15 K (Hartree): -363.838826
Enthalpy at 298.15 K (Hartree): -363.837881
Free energy at 298.15 K (Hartree): -363.876544
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1640.4189675841
Atomization energy at 298.15 K (kcal/mol): -1651.2114948751
Atomization enthalpy at 298.15 K (kcal/mol): -1660.694410883
Atomization free energy at 298.15 K (kcal/mol): -1526.02031183