Molecule SMILES: CCCOC1CN=CO1
Rotational constants A, B, C (GHz): 5.05667, 0.73191, 0.69082
Dipole moment mu (Debye): 2.3472
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1689.5182
Zero-point vibrational energy (Hartree): 0.17092
Internal energy at 0 K (Hartree): -440.303288
Internal energy at 298.15 K (Hartree): -440.294005
Enthalpy at 298.15 K (Hartree): -440.293061
Free energy at 298.15 K (Hartree): -440.338767
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1886.6898947061
Atomization energy at 298.15 K (kcal/mol): -1898.6395485931
Atomization enthalpy at 298.15 K (kcal/mol): -1909.901452616
Atomization free energy at 298.15 K (kcal/mol): -1752.4487768631