Molecule SMILES: CC1C2CC2(C)C11CO1
Rotational constants A, B, C (GHz): 2.03826, 1.75977, 1.288
Dipole moment mu (Debye): 1.9851
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3423
Electronic spatial extent r2 (Bohr^2): 1114.9508
Zero-point vibrational energy (Hartree): 0.181261
Internal energy at 0 K (Hartree): -387.049816
Internal energy at 298.15 K (Hartree): -387.040905
Enthalpy at 298.15 K (Hartree): -387.039961
Free energy at 298.15 K (Hartree): -387.082857
Heat capacity at 298.15 K (cal/mol K): 34.681
Atomization energy at 0 K (kcal/mol): -2012.9139575651
Atomization energy at 298.15 K (kcal/mol): -2025.9868525621
Atomization enthalpy at 298.15 K (kcal/mol): -2037.84175259
Atomization free energy at 298.15 K (kcal/mol): -1871.0216224851