Molecule SMILES: CCCC(=NO)COC
Rotational constants A, B, C (GHz): 1.80653, 0.96615, 0.64194
Dipole moment mu (Debye): 1.1135
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1789.258
Zero-point vibrational energy (Hartree): 0.190442
Internal energy at 0 K (Hartree): -441.438799
Internal energy at 298.15 K (Hartree): -441.427452
Enthalpy at 298.15 K (Hartree): -441.426508
Free energy at 298.15 K (Hartree): -441.476414
Heat capacity at 298.15 K (cal/mol K): 39.391
Atomization energy at 0 K (kcal/mol): -1971.3816468911
Atomization energy at 298.15 K (kcal/mol): -1983.8132276901
Atomization enthalpy at 298.15 K (kcal/mol): -1996.2611237231
Atomization free energy at 298.15 K (kcal/mol): -1825.1099265