Molecule SMILES: CC1C=CC(O)C11CN1
Rotational constants A, B, C (GHz): 1.97423, 1.84438, 1.23158
Dipole moment mu (Debye): 3.1265
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1099.9055
Zero-point vibrational energy (Hartree): 0.171556
Internal energy at 0 K (Hartree): -403.128601
Internal energy at 298.15 K (Hartree): -403.11993
Enthalpy at 298.15 K (Hartree): -403.118986
Free energy at 298.15 K (Hartree): -403.16249
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1913.7480827861
Atomization energy at 298.15 K (kcal/mol): -1926.0823996901
Atomization enthalpy at 298.15 K (kcal/mol): -1937.344303713
Atomization free energy at 298.15 K (kcal/mol): -1778.7652493051