Molecule SMILES: CCCN=C(C(=O)N)N
Rotational constants A, B, C (GHz): 3.89616, 0.75274, 0.67233
Dipole moment mu (Debye): 1.9225
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1709.6505
Zero-point vibrational energy (Hartree): 0.170189
Internal energy at 0 K (Hartree): -436.519946
Internal energy at 298.15 K (Hartree): -436.509339
Enthalpy at 298.15 K (Hartree): -436.508395
Free energy at 298.15 K (Hartree): -436.556249
Heat capacity at 298.15 K (cal/mol K): 38.12
Atomization energy at 0 K (kcal/mol): -1861.769629789
Atomization energy at 298.15 K (kcal/mol): -1872.8878342511
Atomization enthalpy at 298.15 K (kcal/mol): -1884.149738274
Atomization free energy at 298.15 K (kcal/mol): -1727.685389196