Molecule SMILES: OC1CC2=CNN=C2C1
Rotational constants A, B, C (GHz): 3.67016, 1.35242, 1.15129
Dipole moment mu (Debye): 2.7789
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1064.9742
Zero-point vibrational energy (Hartree): 0.139616
Internal energy at 0 K (Hartree): -418.032155
Internal energy at 298.15 K (Hartree): -418.024967
Enthalpy at 298.15 K (Hartree): -418.024023
Free energy at 298.15 K (Hartree): -418.063721
Heat capacity at 298.15 K (cal/mol K): 28.653
Atomization energy at 0 K (kcal/mol): -1704.965798342
Atomization energy at 298.15 K (kcal/mol): -1715.5644253521
Atomization enthalpy at 298.15 K (kcal/mol): -1725.04734136
Atomization free energy at 298.15 K (kcal/mol): -1588.2735971931