Molecule SMILES: CC12NC3C(OC13)C=C2
Rotational constants A, B, C (GHz): 2.89791, 1.87346, 1.68854
Dipole moment mu (Debye): 1.4878
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 895.437
Zero-point vibrational energy (Hartree): 0.14949
Internal energy at 0 K (Hartree): -401.901129
Internal energy at 298.15 K (Hartree): -401.894367
Enthalpy at 298.15 K (Hartree): -401.893423
Free energy at 298.15 K (Hartree): -401.931699
Heat capacity at 298.15 K (cal/mol K): 28.672
Atomization energy at 0 K (kcal/mol): -1771.349975452
Atomization energy at 298.15 K (kcal/mol): -1783.105101549
Atomization enthalpy at 298.15 K (kcal/mol): -1793.181013562
Atomization free energy at 298.15 K (kcal/mol): -1647.655401372