Molecule SMILES: CC1NC2CNC12C#C
Rotational constants A, B, C (GHz): 2.2036, 1.63245, 1.26064
Dipole moment mu (Debye): 1.8079
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1095.2425
Zero-point vibrational energy (Hartree): 0.159051
Internal energy at 0 K (Hartree): -381.985508
Internal energy at 298.15 K (Hartree): -381.976869
Enthalpy at 298.15 K (Hartree): -381.975925
Free energy at 298.15 K (Hartree): -382.018401
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1812.027618868
Atomization energy at 298.15 K (kcal/mol): -1823.4934633161
Atomization enthalpy at 298.15 K (kcal/mol): -1834.162371334
Atomization free energy at 298.15 K (kcal/mol): -1683.053184062