Molecule SMILES: CCN=C(N)NC=O
Rotational constants A, B, C (GHz): 5.62711, 1.02538, 0.94163
Dipole moment mu (Debye): 0.8164
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1246.6179
Zero-point vibrational energy (Hartree): 0.142244
Internal energy at 0 K (Hartree): -397.224099
Internal energy at 298.15 K (Hartree): -397.215199
Enthalpy at 298.15 K (Hartree): -397.214254
Free energy at 298.15 K (Hartree): -397.25814
Heat capacity at 298.15 K (cal/mol K): 31.694
Atomization energy at 0 K (kcal/mol): -1580.313645528
Atomization energy at 298.15 K (kcal/mol): -1589.836722112
Atomization enthalpy at 298.15 K (kcal/mol): -1599.31963812
Atomization free energy at 298.15 K (kcal/mol): -1467.308059754