Molecule SMILES: CC1=CC(O)CC11CN1
Rotational constants A, B, C (GHz): 2.51678, 1.42072, 1.06149
Dipole moment mu (Debye): 2.6976
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1189.5394
Zero-point vibrational energy (Hartree): 0.17122
Internal energy at 0 K (Hartree): -403.13709
Internal energy at 298.15 K (Hartree): -403.128207
Enthalpy at 298.15 K (Hartree): -403.127263
Free energy at 298.15 K (Hartree): -403.170853
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1919.0750066871
Atomization energy at 298.15 K (kcal/mol): -1931.276291683
Atomization enthalpy at 298.15 K (kcal/mol): -1942.538195706
Atomization free energy at 298.15 K (kcal/mol): -1784.0131070721