Molecule SMILES: CC1OCC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.51421, 1.29793, 1.10314
Dipole moment mu (Debye): 1.05
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.1035
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 1150.078
Zero-point vibrational energy (Hartree): 0.133428
Internal energy at 0 K (Hartree): -458.95986
Internal energy at 298.15 K (Hartree): -458.950709
Enthalpy at 298.15 K (Hartree): -458.949765
Free energy at 298.15 K (Hartree): -458.995134
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1683.7992922631
Atomization energy at 298.15 K (kcal/mol): -1693.1661191061
Atomization enthalpy at 298.15 K (kcal/mol): -1702.6490351141
Atomization free energy at 298.15 K (kcal/mol): -1569.5380609801