Molecule SMILES: CN=COc1cnc[nH]1
Rotational constants A, B, C (GHz): 4.80622, 0.98616, 0.82244
Dipole moment mu (Debye): 4.7013
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1352.7772
Zero-point vibrational energy (Hartree): 0.125576
Internal energy at 0 K (Hartree): -434.09514
Internal energy at 298.15 K (Hartree): -434.08707
Enthalpy at 298.15 K (Hartree): -434.086126
Free energy at 298.15 K (Hartree): -434.128364
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1595.8852813631
Atomization energy at 298.15 K (kcal/mol): -1605.041265182
Atomization enthalpy at 298.15 K (kcal/mol): -1613.931185185
Atomization free energy at 298.15 K (kcal/mol): -1486.610864103