Molecule SMILES: CC1(CC=O)CCO1
Rotational constants A, B, C (GHz): 4.09504, 1.29805, 1.21068
Dipole moment mu (Debye): 3.5282
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1053.7256
Zero-point vibrational energy (Hartree): 0.151418
Internal energy at 0 K (Hartree): -384.936607
Internal energy at 298.15 K (Hartree): -384.927917
Enthalpy at 298.15 K (Hartree): -384.926973
Free energy at 298.15 K (Hartree): -384.970699
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -1709.389109283
Atomization energy at 298.15 K (kcal/mol): -1719.933770519
Atomization enthalpy at 298.15 K (kcal/mol): -1730.010310041
Atomization free energy at 298.15 K (kcal/mol): -1590.3983426671