Molecule SMILES: O=CC1=CC(OC1)C#N
Rotational constants A, B, C (GHz): 4.19764, 0.95551, 0.87016
Dipole moment mu (Debye): 3.2806
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1274.7664
Zero-point vibrational energy (Hartree): 0.100375
Internal energy at 0 K (Hartree): -436.701587
Internal energy at 298.15 K (Hartree): -436.693522
Enthalpy at 298.15 K (Hartree): -436.692578
Free energy at 298.15 K (Hartree): -436.735151
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1510.1449616391
Atomization energy at 298.15 K (kcal/mol): -1517.527605024
Atomization enthalpy at 298.15 K (kcal/mol): -1525.231533017
Atomization free energy at 298.15 K (kcal/mol): -1414.815049377