Molecule SMILES: CCC1(CC(C)O)CC1
Rotational constants A, B, C (GHz): 2.12409, 1.10506, 0.92633
Dipole moment mu (Debye): 1.2343
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1466.3041
Zero-point vibrational energy (Hartree): 0.226811
Internal energy at 0 K (Hartree): -389.48656
Internal energy at 298.15 K (Hartree): -389.475552
Enthalpy at 298.15 K (Hartree): -389.474608
Free energy at 298.15 K (Hartree): -389.522741
Heat capacity at 298.15 K (cal/mol K): 41.219
Atomization energy at 0 K (kcal/mol): -2286.2895084331
Atomization energy at 298.15 K (kcal/mol): -2301.6007280331
Atomization enthalpy at 298.15 K (kcal/mol): -2315.827612081
Atomization free energy at 298.15 K (kcal/mol): -2119.6256280691