Molecule SMILES: CCCN1C=NCC1=O
Rotational constants A, B, C (GHz): 3.27331, 1.02088, 0.83309
Dipole moment mu (Debye): 2.7946
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1415.1456
Zero-point vibrational energy (Hartree): 0.159861
Internal energy at 0 K (Hartree): -419.264282
Internal energy at 298.15 K (Hartree): -419.255225
Enthalpy at 298.15 K (Hartree): -419.254281
Free energy at 298.15 K (Hartree): -419.299634
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1850.284960071
Atomization energy at 298.15 K (kcal/mol): -1861.487878248
Atomization enthalpy at 298.15 K (kcal/mol): -1872.156786266
Atomization free energy at 298.15 K (kcal/mol): -1722.5975462241