Molecule SMILES: CC1C=CC2OC12C#N
Rotational constants A, B, C (GHz): 2.61163, 1.60569, 1.22687
Dipole moment mu (Debye): 4.2369
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1033.2727
Zero-point vibrational energy (Hartree): 0.124273
Internal energy at 0 K (Hartree): -400.74977
Internal energy at 298.15 K (Hartree): -400.74196
Enthalpy at 298.15 K (Hartree): -400.741016
Free energy at 298.15 K (Hartree): -400.781999
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1676.7134606351
Atomization energy at 298.15 K (kcal/mol): -1686.0338518121
Atomization enthalpy at 298.15 K (kcal/mol): -1694.923771815
Atomization free energy at 298.15 K (kcal/mol): -1567.430885758