Molecule SMILES: CC1=C2C3NC3C2OC1
Rotational constants A, B, C (GHz): 2.79496, 1.68745, 1.22443
Dipole moment mu (Debye): 2.2241
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1045.7111
Zero-point vibrational energy (Hartree): 0.148184
Internal energy at 0 K (Hartree): -401.869869
Internal energy at 298.15 K (Hartree): -401.862213
Enthalpy at 298.15 K (Hartree): -401.861268
Free energy at 298.15 K (Hartree): -401.902015
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1751.734044112
Atomization energy at 298.15 K (kcal/mol): -1762.9281771631
Atomization enthalpy at 298.15 K (kcal/mol): -1773.003461667
Atomization free energy at 298.15 K (kcal/mol): -1629.028424216