Molecule SMILES: CN1CC1C1=COC=C1
Rotational constants A, B, C (GHz): 3.82697, 1.06819, 1.02813
Dipole moment mu (Debye): 1.1334
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1221.4211
Zero-point vibrational energy (Hartree): 0.148511
Internal energy at 0 K (Hartree): -401.937775
Internal energy at 298.15 K (Hartree): -401.929729
Enthalpy at 298.15 K (Hartree): -401.928785
Free energy at 298.15 K (Hartree): -401.971005
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1794.345670266
Atomization energy at 298.15 K (kcal/mol): -1805.2950748071
Atomization enthalpy at 298.15 K (kcal/mol): -1815.37098682
Atomization free energy at 298.15 K (kcal/mol): -1672.320270126