Molecule SMILES: CC(=O)C12CC1C(O)C2
Rotational constants A, B, C (GHz): 3.66305, 1.10576, 0.94159
Dipole moment mu (Debye): 3.6774
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1263.6448
Zero-point vibrational energy (Hartree): 0.157584
Internal energy at 0 K (Hartree): -423.019106
Internal energy at 298.15 K (Hartree): -423.010006
Enthalpy at 298.15 K (Hartree): -423.009062
Free energy at 298.15 K (Hartree): -423.053243
Heat capacity at 298.15 K (cal/mol K): 33.926
Atomization energy at 0 K (kcal/mol): -1857.3099233261
Atomization energy at 298.15 K (kcal/mol): -1868.486486125
Atomization enthalpy at 298.15 K (kcal/mol): -1879.155394143
Atomization free energy at 298.15 K (kcal/mol): -1729.22027621