Molecule SMILES: CCC1(CO1)C1(C)CO1
Rotational constants A, B, C (GHz): 2.54455, 1.37852, 1.03834
Dipole moment mu (Debye): 0.1389
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1232.8417
Zero-point vibrational energy (Hartree): 0.180238
Internal energy at 0 K (Hartree): -424.188964
Internal energy at 298.15 K (Hartree): -424.179403
Enthalpy at 298.15 K (Hartree): -424.178459
Free energy at 298.15 K (Hartree): -424.223503
Heat capacity at 298.15 K (cal/mol K): 36.122
Atomization energy at 0 K (kcal/mol): -1963.5547271341
Atomization energy at 298.15 K (kcal/mol): -1976.219113772
Atomization enthalpy at 298.15 K (kcal/mol): -1988.0740138
Atomization free energy at 298.15 K (kcal/mol): -1822.346376864