Molecule SMILES: CC1C2C(=O)OC12CO
Rotational constants A, B, C (GHz): 2.60434, 1.3281, 1.05728
Dipole moment mu (Debye): 4.2562
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1162.3693
Zero-point vibrational energy (Hartree): 0.134407
Internal energy at 0 K (Hartree): -458.95751
Internal energy at 298.15 K (Hartree): -458.948718
Enthalpy at 298.15 K (Hartree): -458.947774
Free energy at 298.15 K (Hartree): -458.991229
Heat capacity at 298.15 K (cal/mol K): 32.181
Atomization energy at 0 K (kcal/mol): -1682.3246461131
Atomization energy at 298.15 K (kcal/mol): -1691.916748687
Atomization enthalpy at 298.15 K (kcal/mol): -1701.399664695
Atomization free energy at 298.15 K (kcal/mol): -1567.087638335