Molecule SMILES: CC(O)C1(CC1)OC=O
Rotational constants A, B, C (GHz): 2.4525, 1.17725, 0.95765
Dipole moment mu (Debye): 3.5179
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1282.1204
Zero-point vibrational energy (Hartree): 0.156191
Internal energy at 0 K (Hartree): -460.168209
Internal energy at 298.15 K (Hartree): -460.158453
Enthalpy at 298.15 K (Hartree): -460.157509
Free energy at 298.15 K (Hartree): -460.202899
Heat capacity at 298.15 K (cal/mol K): 35.686
Atomization energy at 0 K (kcal/mol): -1814.1975449901
Atomization energy at 298.15 K (kcal/mol): -1824.961834376
Atomization enthalpy at 298.15 K (kcal/mol): -1835.630742394
Atomization free energy at 298.15 K (kcal/mol): -1686.1988866791