Molecule SMILES: CC1=CC2(CC1O2)C#N
Rotational constants A, B, C (GHz): 4.10021, 1.19925, 1.07753
Dipole moment mu (Debye): 5.1706
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1130.7262
Zero-point vibrational energy (Hartree): 0.12399
Internal energy at 0 K (Hartree): -400.716174
Internal energy at 298.15 K (Hartree): -400.708457
Enthalpy at 298.15 K (Hartree): -400.707513
Free energy at 298.15 K (Hartree): -400.748299
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1655.6316682711
Atomization energy at 298.15 K (kcal/mol): -1665.0104177851
Atomization enthalpy at 298.15 K (kcal/mol): -1673.900337788
Atomization free energy at 298.15 K (kcal/mol): -1546.283832458