Molecule SMILES: CCC(O)C1CCO1
Rotational constants A, B, C (GHz): 4.77016, 1.17745, 1.13212
Dipole moment mu (Debye): 1.597
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1156.1208
Zero-point vibrational energy (Hartree): 0.176641
Internal energy at 0 K (Hartree): -386.126949
Internal energy at 298.15 K (Hartree): -386.118164
Enthalpy at 298.15 K (Hartree): -386.11722
Free energy at 298.15 K (Hartree): -386.160565
Heat capacity at 298.15 K (cal/mol K): 32.083
Atomization energy at 0 K (kcal/mol): -1828.4878074471
Atomization energy at 298.15 K (kcal/mol): -1840.749960816
Atomization enthalpy at 298.15 K (kcal/mol): -1852.012492348
Atomization free energy at 298.15 K (kcal/mol): -1695.827384775