Molecule SMILES: CC#CC12NC1CC2C
Rotational constants A, B, C (GHz): 3.15152, 0.94672, 0.83622
Dipole moment mu (Debye): 1.822
Isotropic polarizability alpha (Bohr^3): 91.66
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1490.4427
Zero-point vibrational energy (Hartree): 0.169961
Internal energy at 0 K (Hartree): -365.954118
Internal energy at 298.15 K (Hartree): -365.944495
Enthalpy at 298.15 K (Hartree): -365.943551
Free energy at 298.15 K (Hartree): -365.990051
Heat capacity at 298.15 K (cal/mol K): 35.02
Atomization energy at 0 K (kcal/mol): -1940.934282702
Atomization energy at 298.15 K (kcal/mol): -1952.6718385471
Atomization enthalpy at 298.15 K (kcal/mol): -1963.93374257
Atomization free energy at 298.15 K (kcal/mol): -1807.490101289