Molecule SMILES: CCCNC(=N)C=O
Rotational constants A, B, C (GHz): 7.4218, 0.77373, 0.71146
Dipole moment mu (Debye): 3.9088
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1563.3536
Zero-point vibrational energy (Hartree): 0.152338
Internal energy at 0 K (Hartree): -381.138174
Internal energy at 298.15 K (Hartree): -381.128649
Enthalpy at 298.15 K (Hartree): -381.127704
Free energy at 298.15 K (Hartree): -381.173603
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1674.999106047
Atomization energy at 298.15 K (kcal/mol): -1685.019169759
Atomization enthalpy at 298.15 K (kcal/mol): -1695.095081772
Atomization free energy at 298.15 K (kcal/mol): -1556.487128798