Molecule SMILES: CCCC1OC(=O)C1O
Rotational constants A, B, C (GHz): 3.07233, 0.9111, 0.79076
Dipole moment mu (Debye): 2.8467
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1499.136
Zero-point vibrational energy (Hartree): 0.157445
Internal energy at 0 K (Hartree): -460.19026
Internal energy at 298.15 K (Hartree): -460.180455
Enthalpy at 298.15 K (Hartree): -460.179511
Free energy at 298.15 K (Hartree): -460.225885
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -1828.0347459491
Atomization energy at 298.15 K (kcal/mol): -1838.768287394
Atomization enthalpy at 298.15 K (kcal/mol): -1849.437195412
Atomization free energy at 298.15 K (kcal/mol): -1700.622808553