Molecule SMILES: CCN=C(NC)NC=O
Rotational constants A, B, C (GHz): 2.76346, 0.96779, 0.84599
Dipole moment mu (Debye): 2.1983
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1465.9226
Zero-point vibrational energy (Hartree): 0.170318
Internal energy at 0 K (Hartree): -436.493442
Internal energy at 298.15 K (Hartree): -436.482968
Enthalpy at 298.15 K (Hartree): -436.482024
Free energy at 298.15 K (Hartree): -436.529591
Heat capacity at 298.15 K (cal/mol K): 36.628
Atomization energy at 0 K (kcal/mol): -1845.138131253
Atomization energy at 298.15 K (kcal/mol): -1856.3397944121
Atomization enthalpy at 298.15 K (kcal/mol): -1867.601698435
Atomization free energy at 298.15 K (kcal/mol): -1710.957254274