Molecule SMILES: CC1C2OC2C2CN12
Rotational constants A, B, C (GHz): 3.0859, 2.63769, 1.86968
Dipole moment mu (Debye): 1.0269
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 765.591
Zero-point vibrational energy (Hartree): 0.143543
Internal energy at 0 K (Hartree): -363.82008
Internal energy at 298.15 K (Hartree): -363.813521
Enthalpy at 298.15 K (Hartree): -363.812576
Free energy at 298.15 K (Hartree): -363.850425
Heat capacity at 298.15 K (cal/mol K): 26.28
Atomization energy at 0 K (kcal/mol): -1624.3390494591
Atomization energy at 298.15 K (kcal/mol): -1635.33237963
Atomization enthalpy at 298.15 K (kcal/mol): -1644.815295638
Atomization free energy at 298.15 K (kcal/mol): -1509.630404259