Molecule SMILES: CCCN=CNC=O
Rotational constants A, B, C (GHz): 5.04066, 0.80375, 0.7022
Dipole moment mu (Debye): 1.8162
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1583.0388
Zero-point vibrational energy (Hartree): 0.153063
Internal energy at 0 K (Hartree): -381.155422
Internal energy at 298.15 K (Hartree): -381.146241
Enthalpy at 298.15 K (Hartree): -381.145297
Free energy at 298.15 K (Hartree): -381.190007
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1685.822381279
Atomization energy at 298.15 K (kcal/mol): -1696.058308087
Atomization enthalpy at 298.15 K (kcal/mol): -1706.1348476091
Atomization free energy at 298.15 K (kcal/mol): -1566.780786434