Molecule SMILES: CC1(COC1)C(O)CO
Rotational constants A, B, C (GHz): 2.67022, 1.0354, 1.00168
Dipole moment mu (Debye): 2.8942
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1317.3022
Zero-point vibrational energy (Hartree): 0.180914
Internal energy at 0 K (Hartree): -461.330061
Internal energy at 298.15 K (Hartree): -461.320085
Enthalpy at 298.15 K (Hartree): -461.319141
Free energy at 298.15 K (Hartree): -461.365273
Heat capacity at 298.15 K (cal/mol K): 36.651
Atomization energy at 0 K (kcal/mol): -1915.4185117441
Atomization energy at 298.15 K (kcal/mol): -1927.821854638
Atomization enthalpy at 298.15 K (kcal/mol): -1939.676754666
Atomization free energy at 298.15 K (kcal/mol): -1774.3764513591