Molecule SMILES: OC1(CCC2OC12)C=O
Rotational constants A, B, C (GHz): 3.06497, 1.35204, 1.24556
Dipole moment mu (Debye): 3.1187
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1048.4706
Zero-point vibrational energy (Hartree): 0.135298
Internal energy at 0 K (Hartree): -458.961168
Internal energy at 298.15 K (Hartree): -458.953274
Enthalpy at 298.15 K (Hartree): -458.95233
Free energy at 298.15 K (Hartree): -458.993543
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1684.6200740351
Atomization energy at 298.15 K (kcal/mol): -1694.7756796911
Atomization enthalpy at 298.15 K (kcal/mol): -1704.2585956991
Atomization free energy at 298.15 K (kcal/mol): -1568.539694161