Molecule SMILES: CN=C(C=O)NCC#C
Rotational constants A, B, C (GHz): 3.98186, 0.77352, 0.65341
Dipole moment mu (Debye): 2.402
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1645.2227
Zero-point vibrational energy (Hartree): 0.131951
Internal energy at 0 K (Hartree): -417.968207
Internal energy at 298.15 K (Hartree): -417.957815
Enthalpy at 298.15 K (Hartree): -417.956871
Free energy at 298.15 K (Hartree): -418.004639
Heat capacity at 298.15 K (cal/mol K): 35.725
Atomization energy at 0 K (kcal/mol): -1664.83785281
Atomization energy at 298.15 K (kcal/mol): -1673.425940984
Atomization enthalpy at 298.15 K (kcal/mol): -1682.908856992
Atomization free energy at 298.15 K (kcal/mol): -1551.199110455