Molecule SMILES: CC12C3C1C1N=C2OC31
Rotational constants A, B, C (GHz): 3.05565, 1.76156, 1.49304
Dipole moment mu (Debye): 3.2098
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 921.6106
Zero-point vibrational energy (Hartree): 0.12326
Internal energy at 0 K (Hartree): -400.651939
Internal energy at 298.15 K (Hartree): -400.644374
Enthalpy at 298.15 K (Hartree): -400.64343
Free energy at 298.15 K (Hartree): -400.683637
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1615.3236276561
Atomization energy at 298.15 K (kcal/mol): -1624.7977585381
Atomization enthalpy at 298.15 K (kcal/mol): -1633.687678541
Atomization free energy at 298.15 K (kcal/mol): -1505.7078455