Molecule SMILES: CC1CC2COC2=N1
Rotational constants A, B, C (GHz): 5.01628, 1.63291, 1.36665
Dipole moment mu (Debye): 3.5269
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 923.0308
Zero-point vibrational energy (Hartree): 0.143644
Internal energy at 0 K (Hartree): -363.845196
Internal energy at 298.15 K (Hartree): -363.838316
Enthalpy at 298.15 K (Hartree): -363.837372
Free energy at 298.15 K (Hartree): -363.876088
Heat capacity at 298.15 K (cal/mol K): 26.754
Atomization energy at 0 K (kcal/mol): -1640.099565503
Atomization energy at 298.15 K (kcal/mol): -1650.8914652851
Atomization enthalpy at 298.15 K (kcal/mol): -1660.375008802
Atomization free energy at 298.15 K (kcal/mol): -1525.734167726