Molecule SMILES: CC#CC12NC1C1CC21
Rotational constants A, B, C (GHz): 4.75986, 0.89979, 0.84295
Dipole moment mu (Debye): 1.8475
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1431.156
Zero-point vibrational energy (Hartree): 0.146793
Internal energy at 0 K (Hartree): -364.70371
Internal energy at 298.15 K (Hartree): -364.695146
Enthalpy at 298.15 K (Hartree): -364.694201
Free energy at 298.15 K (Hartree): -364.738667
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1784.143628944
Atomization energy at 298.15 K (kcal/mol): -1794.7686113321
Atomization enthalpy at 298.15 K (kcal/mol): -1804.843895836
Atomization free energy at 298.15 K (kcal/mol): -1663.4579605191