Molecule SMILES: CCC1(C)CC1(O)CO
Rotational constants A, B, C (GHz): 3.09115, 1.00232, 0.88098
Dipole moment mu (Debye): 2.0816
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1434.8348
Zero-point vibrational energy (Hartree): 0.202864
Internal energy at 0 K (Hartree): -425.41255
Internal energy at 298.15 K (Hartree): -425.401623
Enthalpy at 298.15 K (Hartree): -425.400679
Free energy at 298.15 K (Hartree): -425.448046
Heat capacity at 298.15 K (cal/mol K): 40.796
Atomization energy at 0 K (kcal/mol): -2103.5143344941
Atomization energy at 298.15 K (kcal/mol): -2117.0986493261
Atomization enthalpy at 298.15 K (kcal/mol): -2130.1395413641
Atomization free energy at 298.15 K (kcal/mol): -1949.535548565