Molecule SMILES: CCCC(O)C1OC1C
Rotational constants A, B, C (GHz): 3.17802, 0.75037, 0.69263
Dipole moment mu (Debye): 1.0476
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1771.456
Zero-point vibrational energy (Hartree): 0.202807
Internal energy at 0 K (Hartree): -425.413261
Internal energy at 298.15 K (Hartree): -425.402234
Enthalpy at 298.15 K (Hartree): -425.40129
Free energy at 298.15 K (Hartree): -425.450225
Heat capacity at 298.15 K (cal/mol K): 39.428
Atomization energy at 0 K (kcal/mol): -2103.960493393
Atomization energy at 298.15 K (kcal/mol): -2117.4820573251
Atomization enthalpy at 298.15 K (kcal/mol): -2130.5229493631
Atomization free energy at 298.15 K (kcal/mol): -1950.902890676