Molecule SMILES: CCCC(COC)C=O
Rotational constants A, B, C (GHz): 2.78196, 0.74349, 0.61476
Dipole moment mu (Debye): 3.5233
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1894.7003
Zero-point vibrational energy (Hartree): 0.202129
Internal energy at 0 K (Hartree): -425.431321
Internal energy at 298.15 K (Hartree): -425.419815
Enthalpy at 298.15 K (Hartree): -425.418871
Free energy at 298.15 K (Hartree): -425.469447
Heat capacity at 298.15 K (cal/mol K): 39.207
Atomization energy at 0 K (kcal/mol): -2115.2933059331
Atomization energy at 298.15 K (kcal/mol): -2128.5142930541
Atomization enthalpy at 298.15 K (kcal/mol): -2141.5551850921
Atomization free energy at 298.15 K (kcal/mol): -1962.9648686741