Molecule SMILES: CC12NC1C1CC2O1
Rotational constants A, B, C (GHz): 3.73879, 2.27902, 1.94283
Dipole moment mu (Debye): 1.5191
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 759.72
Zero-point vibrational energy (Hartree): 0.143927
Internal energy at 0 K (Hartree): -363.796975
Internal energy at 298.15 K (Hartree): -363.79064
Enthalpy at 298.15 K (Hartree): -363.789696
Free energy at 298.15 K (Hartree): -363.826988
Heat capacity at 298.15 K (cal/mol K): 26.103
Atomization energy at 0 K (kcal/mol): -1609.840454014
Atomization energy at 298.15 K (kcal/mol): -1620.974346201
Atomization enthalpy at 298.15 K (kcal/mol): -1630.457889718
Atomization free energy at 298.15 K (kcal/mol): -1494.923475826