Molecule SMILES: CC1(CO)CCCOC1
Rotational constants A, B, C (GHz): 2.85971, 1.17622, 1.06144
Dipole moment mu (Debye): 2.5407
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1260.8525
Zero-point vibrational energy (Hartree): 0.206502
Internal energy at 0 K (Hartree): -425.434666
Internal energy at 298.15 K (Hartree): -425.425265
Enthalpy at 298.15 K (Hartree): -425.424321
Free energy at 298.15 K (Hartree): -425.468178
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -2117.3923235381
Atomization energy at 298.15 K (kcal/mol): -2131.9342171041
Atomization enthalpy at 298.15 K (kcal/mol): -2144.975109142
Atomization free energy at 298.15 K (kcal/mol): -1962.1685597531