Molecule SMILES: CC12NC3C1OC23CO
Rotational constants A, B, C (GHz): 2.8293, 1.36494, 1.31149
Dipole moment mu (Debye): 1.3217
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1069.5506
Zero-point vibrational energy (Hartree): 0.146378
Internal energy at 0 K (Hartree): -438.970216
Internal energy at 298.15 K (Hartree): -438.961893
Enthalpy at 298.15 K (Hartree): -438.960949
Free energy at 298.15 K (Hartree): -439.003076
Heat capacity at 298.15 K (cal/mol K): 31.834
Atomization energy at 0 K (kcal/mol): -1678.026836972
Atomization energy at 298.15 K (kcal/mol): -1688.801794011
Atomization enthalpy at 298.15 K (kcal/mol): -1698.877706024
Atomization free energy at 298.15 K (kcal/mol): -1555.51323483