Molecule SMILES: CC12NC1CCC2C#C
Rotational constants A, B, C (GHz): 2.43376, 1.56055, 1.14623
Dipole moment mu (Debye): 1.9059
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1137.4199
Zero-point vibrational energy (Hartree): 0.171263
Internal energy at 0 K (Hartree): -365.976623
Internal energy at 298.15 K (Hartree): -365.967979
Enthalpy at 298.15 K (Hartree): -365.967035
Free energy at 298.15 K (Hartree): -366.009457
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1955.056372747
Atomization energy at 298.15 K (kcal/mol): -1967.4082599031
Atomization enthalpy at 298.15 K (kcal/mol): -1978.670163926
Atomization free energy at 298.15 K (kcal/mol): -1819.667540943