Molecule SMILES: CC1CCC(C)(C)OC1
Rotational constants A, B, C (GHz): 3.00491, 1.1221, 1.036
Dipole moment mu (Debye): 1.1887
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1345.6479
Zero-point vibrational energy (Hartree): 0.228825
Internal energy at 0 K (Hartree): -389.520939
Internal energy at 298.15 K (Hartree): -389.511136
Enthalpy at 298.15 K (Hartree): -389.510192
Free energy at 298.15 K (Hartree): -389.554583
Heat capacity at 298.15 K (cal/mol K): 38.91
Atomization energy at 0 K (kcal/mol): -2307.8626403441
Atomization energy at 298.15 K (kcal/mol): -2323.9300082891
Atomization enthalpy at 298.15 K (kcal/mol): -2338.156892337
Atomization free energy at 298.15 K (kcal/mol): -2139.6067696471