Molecule SMILES: C1C2CN1C1=CNN=C21
Rotational constants A, B, C (GHz): 4.17506, 1.64358, 1.41741
Dipole moment mu (Debye): 0.5444
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 907.425
Zero-point vibrational energy (Hartree): 0.129124
Internal energy at 0 K (Hartree): -396.869066
Internal energy at 298.15 K (Hartree): -396.862979
Enthalpy at 298.15 K (Hartree): -396.862034
Free energy at 298.15 K (Hartree): -396.899302
Heat capacity at 298.15 K (cal/mol K): 25.314
Atomization energy at 0 K (kcal/mol): -1590.69766446
Atomization energy at 298.15 K (kcal/mol): -1601.098626135
Atomization enthalpy at 298.15 K (kcal/mol): -1609.987918629
Atomization free energy at 298.15 K (kcal/mol): -1479.80427398