Molecule SMILES: CC(OC1CC1O)C=O
Rotational constants A, B, C (GHz): 3.16336, 0.93543, 0.8154
Dipole moment mu (Debye): 2.4408
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1433.4791
Zero-point vibrational energy (Hartree): 0.155173
Internal energy at 0 K (Hartree): -460.134832
Internal energy at 298.15 K (Hartree): -460.124841
Enthalpy at 298.15 K (Hartree): -460.123896
Free energy at 298.15 K (Hartree): -460.170805
Heat capacity at 298.15 K (cal/mol K): 35.643
Atomization energy at 0 K (kcal/mol): -1793.2531770971
Atomization energy at 298.15 K (kcal/mol): -1803.8700018681
Atomization enthalpy at 298.15 K (kcal/mol): -1814.5382823771
Atomization free energy at 298.15 K (kcal/mol): -1666.0596128331