Molecule SMILES: CC1N=C(C)NC1=O
Rotational constants A, B, C (GHz): 3.49866, 1.81481, 1.27942
Dipole moment mu (Debye): 2.978
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 953.2011
Zero-point vibrational energy (Hartree): 0.130729
Internal energy at 0 K (Hartree): -379.990467
Internal energy at 298.15 K (Hartree): -379.982543
Enthalpy at 298.15 K (Hartree): -379.981598
Free energy at 298.15 K (Hartree): -380.022653
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1582.6542540981
Atomization energy at 298.15 K (kcal/mol): -1591.9018542311
Atomization enthalpy at 298.15 K (kcal/mol): -1600.791774234
Atomization free energy at 298.15 K (kcal/mol): -1475.478226934