Molecule SMILES: CC1=CC(O)(CC1)C#N
Rotational constants A, B, C (GHz): 3.01415, 1.11106, 1.03972
Dipole moment mu (Debye): 4.4009
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1242.2627
Zero-point vibrational energy (Hartree): 0.146753
Internal energy at 0 K (Hartree): -401.980744
Internal energy at 298.15 K (Hartree): -401.971626
Enthalpy at 298.15 K (Hartree): -401.970682
Free energy at 298.15 K (Hartree): -402.014558
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1821.3091044871
Atomization energy at 298.15 K (kcal/mol): -1831.5858193801
Atomization enthalpy at 298.15 K (kcal/mol): -1841.661731393
Atomization free energy at 298.15 K (kcal/mol): -1699.6501696031