Molecule SMILES: CC1CC(=O)OCO1
Rotational constants A, B, C (GHz): 3.69695, 1.74831, 1.24677
Dipole moment mu (Debye): 3.7739
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 946.3652
Zero-point vibrational energy (Hartree): 0.130974
Internal energy at 0 K (Hartree): -420.920282
Internal energy at 298.15 K (Hartree): -420.912865
Enthalpy at 298.15 K (Hartree): -420.911921
Free energy at 298.15 K (Hartree): -420.952207
Heat capacity at 298.15 K (cal/mol K): 27.259
Atomization energy at 0 K (kcal/mol): -1562.8117920091
Atomization energy at 298.15 K (kcal/mol): -1572.3775392051
Atomization enthalpy at 298.15 K (kcal/mol): -1581.2680867171
Atomization free energy at 298.15 K (kcal/mol): -1455.57615149