Molecule SMILES: COCCCC(C)O
Rotational constants A, B, C (GHz): 6.42249, 0.65417, 0.61815
Dipole moment mu (Debye): 2.3805
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1856.0025
Zero-point vibrational energy (Hartree): 0.197593
Internal energy at 0 K (Hartree): -387.334199
Internal energy at 298.15 K (Hartree): -387.323661
Enthalpy at 298.15 K (Hartree): -387.322717
Free energy at 298.15 K (Hartree): -387.370339
Heat capacity at 298.15 K (cal/mol K): 36.75
Atomization energy at 0 K (kcal/mol): -1958.1964277831
Atomization energy at 298.15 K (kcal/mol): -1971.1356633631
Atomization enthalpy at 298.15 K (kcal/mol): -1983.584186905
Atomization free energy at 298.15 K (kcal/mol): -1813.748876055