Molecule SMILES: CC1C2C(O)C2C11CN1
Rotational constants A, B, C (GHz): 2.29526, 1.59357, 1.3853
Dipole moment mu (Debye): 0.2936
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1060.4171
Zero-point vibrational energy (Hartree): 0.170732
Internal energy at 0 K (Hartree): -403.083756
Internal energy at 298.15 K (Hartree): -403.075119
Enthalpy at 298.15 K (Hartree): -403.074175
Free energy at 298.15 K (Hartree): -403.116509
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1885.6074416811
Atomization energy at 298.15 K (kcal/mol): -1897.963093891
Atomization enthalpy at 298.15 K (kcal/mol): -1909.224997914
Atomization free energy at 298.15 K (kcal/mol): -1749.911757976