Molecule SMILES: CC1CC11C(C)CC1O
Rotational constants A, B, C (GHz): 1.89171, 1.57443, 1.10112
Dipole moment mu (Debye): 1.5487
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1246.1145
Zero-point vibrational energy (Hartree): 0.204772
Internal energy at 0 K (Hartree): -388.271188
Internal energy at 298.15 K (Hartree): -388.261454
Enthalpy at 298.15 K (Hartree): -388.26051
Free energy at 298.15 K (Hartree): -388.305265
Heat capacity at 298.15 K (cal/mol K): 37.767
Atomization energy at 0 K (kcal/mol): -2151.4842599991
Atomization energy at 298.15 K (kcal/mol): -2165.8178205771
Atomization enthalpy at 298.15 K (kcal/mol): -2178.858712615
Atomization free energy at 298.15 K (kcal/mol): -1996.8710624711