Molecule SMILES: OCCCC1CC1CO
Rotational constants A, B, C (GHz): 4.56241, 0.53026, 0.50436
Dipole moment mu (Debye): 2.5914
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 2191.017
Zero-point vibrational energy (Hartree): 0.204028
Internal energy at 0 K (Hartree): -425.399479
Internal energy at 298.15 K (Hartree): -425.388438
Enthalpy at 298.15 K (Hartree): -425.387494
Free energy at 298.15 K (Hartree): -425.437042
Heat capacity at 298.15 K (cal/mol K): 38.943
Atomization energy at 0 K (kcal/mol): -2095.3121643551
Atomization energy at 298.15 K (kcal/mol): -2108.8249431611
Atomization enthalpy at 298.15 K (kcal/mol): -2121.865835199
Atomization free energy at 298.15 K (kcal/mol): -1942.6304395291