Molecule SMILES: CC(C=O)C1C2CC1O2
Rotational constants A, B, C (GHz): 2.91963, 1.12456, 0.95914
Dipole moment mu (Debye): 2.2525
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1270.5989
Zero-point vibrational energy (Hartree): 0.157461
Internal energy at 0 K (Hartree): -422.958848
Internal energy at 298.15 K (Hartree): -422.950131
Enthalpy at 298.15 K (Hartree): -422.949186
Free energy at 298.15 K (Hartree): -422.993368
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1819.4974860041
Atomization energy at 298.15 K (kcal/mol): -1830.91438475
Atomization enthalpy at 298.15 K (kcal/mol): -1841.582665259
Atomization free energy at 298.15 K (kcal/mol): -1691.648174835