Molecule SMILES: CC(C)(CC1CCC1)O
Rotational constants A, B, C (GHz): 3.23314, 0.88505, 0.84436
Dipole moment mu (Debye): 1.2241
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1551.5427
Zero-point vibrational energy (Hartree): 0.227095
Internal energy at 0 K (Hartree): -389.491132
Internal energy at 298.15 K (Hartree): -389.48056
Enthalpy at 298.15 K (Hartree): -389.479616
Free energy at 298.15 K (Hartree): -389.526731
Heat capacity at 298.15 K (cal/mol K): 40.324
Atomization energy at 0 K (kcal/mol): -2289.158479581
Atomization energy at 298.15 K (kcal/mol): -2304.7432931051
Atomization enthalpy at 298.15 K (kcal/mol): -2318.970177153
Atomization free energy at 298.15 K (kcal/mol): -2122.129388979