Molecule SMILES: CC(COC1CC1)C=O
Rotational constants A, B, C (GHz): 3.48893, 0.76362, 0.66041
Dipole moment mu (Debye): 1.6483
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1721.1139
Zero-point vibrational energy (Hartree): 0.179407
Internal energy at 0 K (Hartree): -424.213054
Internal energy at 298.15 K (Hartree): -424.202829
Enthalpy at 298.15 K (Hartree): -424.201885
Free energy at 298.15 K (Hartree): -424.249564
Heat capacity at 298.15 K (cal/mol K): 36.145
Atomization energy at 0 K (kcal/mol): -1978.6714189441
Atomization energy at 298.15 K (kcal/mol): -1990.919139606
Atomization enthalpy at 298.15 K (kcal/mol): -2002.774039634
Atomization free energy at 298.15 K (kcal/mol): -1838.6998889131