Molecule SMILES: CC1OC2CC2(O1)C=O
Rotational constants A, B, C (GHz): 3.8927, 1.19527, 1.05442
Dipole moment mu (Debye): 2.1813
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1152.3605
Zero-point vibrational energy (Hartree): 0.133991
Internal energy at 0 K (Hartree): -458.958394
Internal energy at 298.15 K (Hartree): -458.950159
Enthalpy at 298.15 K (Hartree): -458.949215
Free energy at 298.15 K (Hartree): -458.991278
Heat capacity at 298.15 K (cal/mol K): 30.769
Atomization energy at 0 K (kcal/mol): -1682.8793640691
Atomization energy at 298.15 K (kcal/mol): -1692.820989156
Atomization enthalpy at 298.15 K (kcal/mol): -1702.303905164
Atomization free energy at 298.15 K (kcal/mol): -1567.1183862761