Molecule SMILES: OCC1CC1OCC=O
Rotational constants A, B, C (GHz): 3.06045, 0.75231, 0.64753
Dipole moment mu (Debye): 2.9412
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1695.9037
Zero-point vibrational energy (Hartree): 0.15589
Internal energy at 0 K (Hartree): -460.130245
Internal energy at 298.15 K (Hartree): -460.120156
Enthalpy at 298.15 K (Hartree): -460.119212
Free energy at 298.15 K (Hartree): -460.16707
Heat capacity at 298.15 K (cal/mol K): 34.88
Atomization energy at 0 K (kcal/mol): -1790.3747933141
Atomization energy at 298.15 K (kcal/mol): -1800.9301222031
Atomization enthalpy at 298.15 K (kcal/mol): -1811.5990302211
Atomization free energy at 298.15 K (kcal/mol): -1663.715866718