Molecule SMILES: CC1CCC2NC12C#C
Rotational constants A, B, C (GHz): 2.4368, 1.5586, 1.15024
Dipole moment mu (Debye): 1.0786
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1138.6046
Zero-point vibrational energy (Hartree): 0.17154
Internal energy at 0 K (Hartree): -365.978452
Internal energy at 298.15 K (Hartree): -365.969862
Enthalpy at 298.15 K (Hartree): -365.968918
Free energy at 298.15 K (Hartree): -366.011185
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1956.204086708
Atomization energy at 298.15 K (kcal/mol): -1968.58985935
Atomization enthalpy at 298.15 K (kcal/mol): -1979.851763373
Atomization free energy at 298.15 K (kcal/mol): -1820.7518764951