Molecule SMILES: CC1C2CC2(O)C11CN1
Rotational constants A, B, C (GHz): 2.06569, 1.77933, 1.28835
Dipole moment mu (Debye): 1.0941
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1085.8199
Zero-point vibrational energy (Hartree): 0.170335
Internal energy at 0 K (Hartree): -403.088505
Internal energy at 298.15 K (Hartree): -403.079785
Enthalpy at 298.15 K (Hartree): -403.078841
Free energy at 298.15 K (Hartree): -403.121312
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1888.5874819221
Atomization energy at 298.15 K (kcal/mol): -1900.8910508851
Atomization enthalpy at 298.15 K (kcal/mol): -1912.152954908
Atomization free energy at 298.15 K (kcal/mol): -1752.925683703