Molecule SMILES: CC12NC3C1OC2C3O
Rotational constants A, B, C (GHz): 3.28895, 1.62965, 1.40868
Dipole moment mu (Debye): 2.7108
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 962.9533
Zero-point vibrational energy (Hartree): 0.149214
Internal energy at 0 K (Hartree): -439.025379
Internal energy at 298.15 K (Hartree): -439.018263
Enthalpy at 298.15 K (Hartree): -439.017319
Free energy at 298.15 K (Hartree): -439.05644
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1712.642115939
Atomization energy at 298.15 K (kcal/mol): -1724.174476341
Atomization enthalpy at 298.15 K (kcal/mol): -1734.250388354
Atomization free energy at 298.15 K (kcal/mol): -1588.999625106