Molecule SMILES: CCCC(O)C1CO1
Rotational constants A, B, C (GHz): 5.35318, 0.94212, 0.88625
Dipole moment mu (Debye): 1.4846
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3486
Electronic spatial extent r2 (Bohr^2): 1368.8064
Zero-point vibrational energy (Hartree): 0.175716
Internal energy at 0 K (Hartree): -386.122788
Internal energy at 298.15 K (Hartree): -386.113667
Enthalpy at 298.15 K (Hartree): -386.112723
Free energy at 298.15 K (Hartree): -386.156963
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -1825.8767424981
Atomization energy at 298.15 K (kcal/mol): -1837.9280528431
Atomization enthalpy at 298.15 K (kcal/mol): -1849.190584375
Atomization free energy at 298.15 K (kcal/mol): -1693.5670973571