Molecule SMILES: CC1C=CC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.22746, 1.88976, 1.17873
Dipole moment mu (Debye): 4.8561
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1064.3102
Zero-point vibrational energy (Hartree): 0.148457
Internal energy at 0 K (Hartree): -401.956233
Internal energy at 298.15 K (Hartree): -401.948162
Enthalpy at 298.15 K (Hartree): -401.947218
Free energy at 298.15 K (Hartree): -401.988951
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -1805.9282313881
Atomization energy at 298.15 K (kcal/mol): -1816.8619482041
Atomization enthalpy at 298.15 K (kcal/mol): -1826.937860217
Atomization free energy at 298.15 K (kcal/mol): -1683.58154664