Molecule SMILES: CN1CC1C1=CC=CO1
Rotational constants A, B, C (GHz): 3.75669, 1.10904, 1.08721
Dipole moment mu (Debye): 1.5996
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1191.4839
Zero-point vibrational energy (Hartree): 0.148414
Internal energy at 0 K (Hartree): -401.942143
Internal energy at 298.15 K (Hartree): -401.934109
Enthalpy at 298.15 K (Hartree): -401.933164
Free energy at 298.15 K (Hartree): -401.975476
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1797.086629578
Atomization energy at 298.15 K (kcal/mol): -1808.043564227
Atomization enthalpy at 298.15 K (kcal/mol): -1818.118848731
Atomization free energy at 298.15 K (kcal/mol): -1675.1258628651