Molecule SMILES: COC(=O)CCCCO
Rotational constants A, B, C (GHz): 7.28426, 0.47576, 0.45283
Dipole moment mu (Debye): 0.3013
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 2367.6933
Zero-point vibrational energy (Hartree): 0.179829
Internal energy at 0 K (Hartree): -461.395858
Internal energy at 298.15 K (Hartree): -461.384623
Enthalpy at 298.15 K (Hartree): -461.383678
Free energy at 298.15 K (Hartree): -461.434226
Heat capacity at 298.15 K (cal/mol K): 37.673
Atomization energy at 0 K (kcal/mol): -1956.7067214171
Atomization energy at 298.15 K (kcal/mol): -1968.32003048
Atomization enthalpy at 298.15 K (kcal/mol): -1980.174302999
Atomization free energy at 298.15 K (kcal/mol): -1817.645079436