Molecule SMILES: CC1=CNCCNC1=O
Rotational constants A, B, C (GHz): 2.47794, 1.57312, 1.00778
Dipole moment mu (Debye): 5.5621
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1180.5414
Zero-point vibrational energy (Hartree): 0.161772
Internal energy at 0 K (Hartree): -419.252889
Internal energy at 298.15 K (Hartree): -419.244051
Enthalpy at 298.15 K (Hartree): -419.243106
Free energy at 298.15 K (Hartree): -419.286457
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1843.135750034
Atomization energy at 298.15 K (kcal/mol): -1854.4760926821
Atomization enthalpy at 298.15 K (kcal/mol): -1865.144373191
Atomization free energy at 298.15 K (kcal/mol): -1714.328860131