Molecule SMILES: CC1=C(O)C(=N)NC=N1
Rotational constants A, B, C (GHz): 2.40902, 1.8665, 1.05854
Dipole moment mu (Debye): 3.5204
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1079.897
Zero-point vibrational energy (Hartree): 0.12625
Internal energy at 0 K (Hartree): -434.124199
Internal energy at 298.15 K (Hartree): -434.116224
Enthalpy at 298.15 K (Hartree): -434.11528
Free energy at 298.15 K (Hartree): -434.156748
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1614.120065394
Atomization energy at 298.15 K (kcal/mol): -1623.335662568
Atomization enthalpy at 298.15 K (kcal/mol): -1632.225582571
Atomization free energy at 298.15 K (kcal/mol): -1504.422079559