Molecule SMILES: OC1C=CC(O)C11CN1
Rotational constants A, B, C (GHz): 2.14087, 1.82566, 1.18452
Dipole moment mu (Debye): 2.4773
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1060.6314
Zero-point vibrational energy (Hartree): 0.148357
Internal energy at 0 K (Hartree): -439.054999
Internal energy at 298.15 K (Hartree): -439.046734
Enthalpy at 298.15 K (Hartree): -439.04579
Free energy at 298.15 K (Hartree): -439.087843
Heat capacity at 298.15 K (cal/mol K): 32.29
Atomization energy at 0 K (kcal/mol): -1731.2289325191
Atomization energy at 298.15 K (kcal/mol): -1742.04028508
Atomization enthalpy at 298.15 K (kcal/mol): -1752.116197093
Atomization free energy at 298.15 K (kcal/mol): -1608.7052902331