Molecule SMILES: CCCC1OC1C(C)O
Rotational constants A, B, C (GHz): 3.53691, 0.78833, 0.71265
Dipole moment mu (Debye): 1.7472
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3452
Electronic spatial extent r2 (Bohr^2): 1714.1029
Zero-point vibrational energy (Hartree): 0.20364
Internal energy at 0 K (Hartree): -425.416571
Internal energy at 298.15 K (Hartree): -425.405987
Enthalpy at 298.15 K (Hartree): -425.405043
Free energy at 298.15 K (Hartree): -425.452907
Heat capacity at 298.15 K (cal/mol K): 38.665
Atomization energy at 0 K (kcal/mol): -2106.037548183
Atomization energy at 298.15 K (kcal/mol): -2119.837098602
Atomization enthalpy at 298.15 K (kcal/mol): -2132.87799064
Atomization free energy at 298.15 K (kcal/mol): -1952.585869814