Molecule SMILES: C1CC1(CCO)CO
Rotational constants A, B, C (GHz): 2.68379, 1.34868, 1.04429
Dipole moment mu (Debye): 2.6529
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1185.1741
Zero-point vibrational energy (Hartree): 0.175534
Internal energy at 0 K (Hartree): -386.113631
Internal energy at 298.15 K (Hartree): -386.104061
Enthalpy at 298.15 K (Hartree): -386.103117
Free energy at 298.15 K (Hartree): -386.148595
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -1820.1306425851
Atomization energy at 298.15 K (kcal/mol): -1831.900201389
Atomization enthalpy at 298.15 K (kcal/mol): -1843.162732921
Atomization free energy at 298.15 K (kcal/mol): -1688.3161020451