Molecule SMILES: CC1CCCOC(=N)O1
Rotational constants A, B, C (GHz): 2.08788, 1.86131, 1.15257
Dipole moment mu (Debye): 3.7899
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1117.0071
Zero-point vibrational energy (Hartree): 0.172278
Internal energy at 0 K (Hartree): -440.305645
Internal energy at 298.15 K (Hartree): -440.297092
Enthalpy at 298.15 K (Hartree): -440.296148
Free energy at 298.15 K (Hartree): -440.33899
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1888.1689334191
Atomization energy at 298.15 K (kcal/mol): -1900.5766688761
Atomization enthalpy at 298.15 K (kcal/mol): -1911.8385728991
Atomization free energy at 298.15 K (kcal/mol): -1752.5887113701