Molecule SMILES: OC1CC1N1C=CC=N1
Rotational constants A, B, C (GHz): 3.93306, 1.19059, 1.02336
Dipole moment mu (Debye): 3.5291
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1166.1734
Zero-point vibrational energy (Hartree): 0.137576
Internal energy at 0 K (Hartree): -417.99631
Internal energy at 298.15 K (Hartree): -417.988547
Enthalpy at 298.15 K (Hartree): -417.987603
Free energy at 298.15 K (Hartree): -418.029302
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1682.472738237
Atomization energy at 298.15 K (kcal/mol): -1692.7105475721
Atomization enthalpy at 298.15 K (kcal/mol): -1702.19346358
Atomization free energy at 298.15 K (kcal/mol): -1566.675364922