Molecule SMILES: CC1COC(=O)C1O
Rotational constants A, B, C (GHz): 2.71336, 2.30505, 1.52784
Dipole moment mu (Debye): 3.2721
Isotropic polarizability alpha (Bohr^3): 59.8
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 849.8856
Zero-point vibrational energy (Hartree): 0.130937
Internal energy at 0 K (Hartree): -420.92303
Internal energy at 298.15 K (Hartree): -420.915476
Enthalpy at 298.15 K (Hartree): -420.914532
Free energy at 298.15 K (Hartree): -420.954748
Heat capacity at 298.15 K (cal/mol K): 28.1
Atomization energy at 0 K (kcal/mol): -1564.536186741
Atomization energy at 298.15 K (kcal/mol): -1574.015965204
Atomization enthalpy at 298.15 K (kcal/mol): -1582.906512716
Atomization free energy at 298.15 K (kcal/mol): -1457.170651859