Molecule SMILES: CC1C(C)C11CCCO1
Rotational constants A, B, C (GHz): 2.62419, 1.1996, 1.13876
Dipole moment mu (Debye): 1.3293
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1269.7659
Zero-point vibrational energy (Hartree): 0.205723
Internal energy at 0 K (Hartree): -388.291667
Internal energy at 298.15 K (Hartree): -388.282087
Enthalpy at 298.15 K (Hartree): -388.281143
Free energy at 298.15 K (Hartree): -388.326408
Heat capacity at 298.15 K (cal/mol K): 36.079
Atomization energy at 0 K (kcal/mol): -2164.3350168101
Atomization energy at 298.15 K (kcal/mol): -2178.7652137741
Atomization enthalpy at 298.15 K (kcal/mol): -2191.806105812
Atomization free energy at 298.15 K (kcal/mol): -2010.1384852581