Molecule SMILES: CC1NCC2=CON=C12
Rotational constants A, B, C (GHz): 3.05875, 1.5766, 1.15117
Dipole moment mu (Debye): 2.7896
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1053.4058
Zero-point vibrational energy (Hartree): 0.13868
Internal energy at 0 K (Hartree): -417.992359
Internal energy at 298.15 K (Hartree): -417.984943
Enthalpy at 298.15 K (Hartree): -417.983999
Free energy at 298.15 K (Hartree): -418.024457
Heat capacity at 298.15 K (cal/mol K): 28.461
Atomization energy at 0 K (kcal/mol): -1679.9934501781
Atomization energy at 298.15 K (kcal/mol): -1690.449005136
Atomization enthalpy at 298.15 K (kcal/mol): -1699.931921144
Atomization free energy at 298.15 K (kcal/mol): -1563.635083817