Molecule SMILES: COC1C2CC1N2C
Rotational constants A, B, C (GHz): 5.85552, 1.28581, 1.24919
Dipole moment mu (Debye): 0.927
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1056.4884
Zero-point vibrational energy (Hartree): 0.164881
Internal energy at 0 K (Hartree): -364.96739
Internal energy at 298.15 K (Hartree): -364.959438
Enthalpy at 298.15 K (Hartree): -364.958493
Free energy at 298.15 K (Hartree): -364.999596
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1716.4347803351
Atomization energy at 298.15 K (kcal/mol): -1728.331095957
Atomization enthalpy at 298.15 K (kcal/mol): -1739.000003975
Atomization free energy at 298.15 K (kcal/mol): -1589.522967612