Molecule SMILES: CCC(C)(CO)C1CC1
Rotational constants A, B, C (GHz): 2.02209, 1.26582, 1.00992
Dipole moment mu (Debye): 1.4227
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1366.3554
Zero-point vibrational energy (Hartree): 0.227465
Internal energy at 0 K (Hartree): -389.476903
Internal energy at 298.15 K (Hartree): -389.466057
Enthalpy at 298.15 K (Hartree): -389.465113
Free energy at 298.15 K (Hartree): -389.512492
Heat capacity at 298.15 K (cal/mol K): 41.125
Atomization energy at 0 K (kcal/mol): -2280.22965402
Atomization energy at 298.15 K (kcal/mol): -2295.6425300781
Atomization enthalpy at 298.15 K (kcal/mol): -2309.869414126
Atomization free energy at 298.15 K (kcal/mol): -2113.1942883281