Molecule SMILES: CCCC(CC=O)OC
Rotational constants A, B, C (GHz): 2.4496, 0.76598, 0.62456
Dipole moment mu (Debye): 3.4514
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1848.2265
Zero-point vibrational energy (Hartree): 0.201785
Internal energy at 0 K (Hartree): -425.429522
Internal energy at 298.15 K (Hartree): -425.41794
Enthalpy at 298.15 K (Hartree): -425.416996
Free energy at 298.15 K (Hartree): -425.468424
Heat capacity at 298.15 K (cal/mol K): 39.433
Atomization energy at 0 K (kcal/mol): -2114.1644172421
Atomization energy at 298.15 K (kcal/mol): -2127.3377136791
Atomization enthalpy at 298.15 K (kcal/mol): -2140.378605717
Atomization free energy at 298.15 K (kcal/mol): -1962.3229269671