Molecule SMILES: CC1(CCO)CC(=O)O1
Rotational constants A, B, C (GHz): 3.0226, 0.93239, 0.83008
Dipole moment mu (Debye): 2.9872
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1423.3905
Zero-point vibrational energy (Hartree): 0.157373
Internal energy at 0 K (Hartree): -460.194226
Internal energy at 298.15 K (Hartree): -460.18472
Enthalpy at 298.15 K (Hartree): -460.183776
Free energy at 298.15 K (Hartree): -460.228996
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1830.5234466431
Atomization energy at 298.15 K (kcal/mol): -1841.4446132791
Atomization enthalpy at 298.15 K (kcal/mol): -1852.1135212971
Atomization free energy at 298.15 K (kcal/mol): -1702.574989052