Molecule SMILES: CC1OC(=O)C1C1CO1
Rotational constants A, B, C (GHz): 2.2682, 1.71269, 1.16204
Dipole moment mu (Debye): 4.2633
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1071.6484
Zero-point vibrational energy (Hartree): 0.135164
Internal energy at 0 K (Hartree): -458.968446
Internal energy at 298.15 K (Hartree): -458.960123
Enthalpy at 298.15 K (Hartree): -458.959178
Free energy at 298.15 K (Hartree): -459.001752
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1689.187084537
Atomization energy at 298.15 K (kcal/mol): -1699.0734888321
Atomization enthalpy at 298.15 K (kcal/mol): -1708.5557773311
Atomization free energy at 298.15 K (kcal/mol): -1573.6909155421