Molecule SMILES: CCCCOC(C)C=O
Rotational constants A, B, C (GHz): 5.25311, 0.51603, 0.48506
Dipole moment mu (Debye): 2.9596
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 2303.4971
Zero-point vibrational energy (Hartree): 0.201611
Internal energy at 0 K (Hartree): -425.437285
Internal energy at 298.15 K (Hartree): -425.425741
Enthalpy at 298.15 K (Hartree): -425.424796
Free energy at 298.15 K (Hartree): -425.475815
Heat capacity at 298.15 K (cal/mol K): 39.464
Atomization energy at 0 K (kcal/mol): -2119.035769609
Atomization energy at 298.15 K (kcal/mol): -2132.2329113881
Atomization enthalpy at 298.15 K (kcal/mol): -2145.2731759171
Atomization free energy at 298.15 K (kcal/mol): -1966.960845986