Molecule SMILES: CN1N=NC=C(C)C1=O
Rotational constants A, B, C (GHz): 2.50028, 1.83279, 1.07155
Dipole moment mu (Debye): 0.8126
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1081.5807
Zero-point vibrational energy (Hartree): 0.124319
Internal energy at 0 K (Hartree): -434.085654
Internal energy at 298.15 K (Hartree): -434.077322
Enthalpy at 298.15 K (Hartree): -434.076378
Free energy at 298.15 K (Hartree): -434.118668
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1589.932730989
Atomization energy at 298.15 K (kcal/mol): -1598.92430745
Atomization enthalpy at 298.15 K (kcal/mol): -1607.814227453
Atomization free energy at 298.15 K (kcal/mol): -1480.526536839