Molecule SMILES: CCC1CC1CC(C)O
Rotational constants A, B, C (GHz): 3.64148, 0.67063, 0.62181
Dipole moment mu (Debye): 1.4264
Isotropic polarizability alpha (Bohr^3): 90.31
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1937.3266
Zero-point vibrational energy (Hartree): 0.226985
Internal energy at 0 K (Hartree): -389.487197
Internal energy at 298.15 K (Hartree): -389.476073
Enthalpy at 298.15 K (Hartree): -389.475129
Free energy at 298.15 K (Hartree): -389.524141
Heat capacity at 298.15 K (cal/mol K): 40.878
Atomization energy at 0 K (kcal/mol): -2286.689231666
Atomization energy at 298.15 K (kcal/mol): -2301.9276602221
Atomization enthalpy at 298.15 K (kcal/mol): -2316.15454427
Atomization free energy at 298.15 K (kcal/mol): -2120.5041406691