Molecule SMILES: CC1C=CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.16224, 1.73831, 1.12844
Dipole moment mu (Debye): 3.8647
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1104.3507
Zero-point vibrational energy (Hartree): 0.147837
Internal energy at 0 K (Hartree): -401.97455
Internal energy at 298.15 K (Hartree): -401.965875
Enthalpy at 298.15 K (Hartree): -401.964931
Free energy at 298.15 K (Hartree): -402.00788
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1817.4223137411
Atomization energy at 298.15 K (kcal/mol): -1827.977015121
Atomization enthalpy at 298.15 K (kcal/mol): -1838.052927134
Atomization free energy at 298.15 K (kcal/mol): -1695.4596645011