Molecule SMILES: CC(=N)OCCC#N
Rotational constants A, B, C (GHz): 7.25082, 0.80705, 0.73621
Dipole moment mu (Debye): 2.9151
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1459.5875
Zero-point vibrational energy (Hartree): 0.129306
Internal energy at 0 K (Hartree): -379.94618
Internal energy at 298.15 K (Hartree): -379.937252
Enthalpy at 298.15 K (Hartree): -379.936308
Free energy at 298.15 K (Hartree): -379.980716
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1554.8637630151
Atomization energy at 298.15 K (kcal/mol): -1563.481344112
Atomization enthalpy at 298.15 K (kcal/mol): -1572.371891624
Atomization free energy at 298.15 K (kcal/mol): -1449.162382001