Molecule SMILES: C1C2N1CC1=CNN=C21
Rotational constants A, B, C (GHz): 4.08963, 1.5719, 1.23907
Dipole moment mu (Debye): 2.7565
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 970.3155
Zero-point vibrational energy (Hartree): 0.12893
Internal energy at 0 K (Hartree): -396.917395
Internal energy at 298.15 K (Hartree): -396.911075
Enthalpy at 298.15 K (Hartree): -396.910131
Free energy at 298.15 K (Hartree): -396.947895
Heat capacity at 298.15 K (cal/mol K): 25.846
Atomization energy at 0 K (kcal/mol): -1621.024546921
Atomization energy at 298.15 K (kcal/mol): -1631.279298999
Atomization enthalpy at 298.15 K (kcal/mol): -1640.169219002
Atomization free energy at 298.15 K (kcal/mol): -1510.2968188171