Molecule SMILES: CC1CCOC(=O)CO1
Rotational constants A, B, C (GHz): 3.03665, 1.25523, 0.96666
Dipole moment mu (Debye): 4.7422
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1230.881
Zero-point vibrational energy (Hartree): 0.159575
Internal energy at 0 K (Hartree): -460.196266
Internal energy at 298.15 K (Hartree): -460.187775
Enthalpy at 298.15 K (Hartree): -460.186831
Free energy at 298.15 K (Hartree): -460.229442
Heat capacity at 298.15 K (cal/mol K): 32.094
Atomization energy at 0 K (kcal/mol): -1831.8035650031
Atomization energy at 298.15 K (kcal/mol): -1843.361653274
Atomization enthalpy at 298.15 K (kcal/mol): -1854.030561292
Atomization free energy at 298.15 K (kcal/mol): -1702.854858066