Molecule SMILES: OC1CC1C1=COC=N1
Rotational constants A, B, C (GHz): 3.91314, 1.18808, 1.02559
Dipole moment mu (Debye): 2.5207
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1142.7347
Zero-point vibrational energy (Hartree): 0.125885
Internal energy at 0 K (Hartree): -437.89726
Internal energy at 298.15 K (Hartree): -437.889941
Enthalpy at 298.15 K (Hartree): -437.888997
Free energy at 298.15 K (Hartree): -437.929418
Heat capacity at 298.15 K (cal/mol K): 28.261
Atomization energy at 0 K (kcal/mol): -1632.5889102821
Atomization energy at 298.15 K (kcal/mol): -1642.2167808691
Atomization enthalpy at 298.15 K (kcal/mol): -1651.106700872
Atomization free energy at 298.15 K (kcal/mol): -1523.005758594