Molecule SMILES: COC1CC=CC11CN1
Rotational constants A, B, C (GHz): 2.28797, 1.62263, 1.0557
Dipole moment mu (Debye): 2.224
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1177.7049
Zero-point vibrational energy (Hartree): 0.171454
Internal energy at 0 K (Hartree): -403.119791
Internal energy at 298.15 K (Hartree): -403.111155
Enthalpy at 298.15 K (Hartree): -403.110211
Free energy at 298.15 K (Hartree): -403.153284
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1908.2197284961
Atomization energy at 298.15 K (kcal/mol): -1920.576008215
Atomization enthalpy at 298.15 K (kcal/mol): -1931.837912238
Atomization free energy at 298.15 K (kcal/mol): -1772.9884014511