Molecule SMILES: CC1CNC(=N1)C(N)=O
Rotational constants A, B, C (GHz): 3.55856, 1.10181, 0.8811
Dipole moment mu (Debye): 1.7979
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1311.996
Zero-point vibrational energy (Hartree): 0.149111
Internal energy at 0 K (Hartree): -435.326563
Internal energy at 298.15 K (Hartree): -435.317638
Enthalpy at 298.15 K (Hartree): -435.316693
Free energy at 298.15 K (Hartree): -435.360377
Heat capacity at 298.15 K (cal/mol K): 33.053
Atomization energy at 0 K (kcal/mol): -1740.7626767561
Atomization energy at 298.15 K (kcal/mol): -1751.159245868
Atomization enthalpy at 298.15 K (kcal/mol): -1761.234530372
Atomization free energy at 298.15 K (kcal/mol): -1618.487528034