Molecule SMILES: CC#CC1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.71395, 1.05572, 0.93433
Dipole moment mu (Debye): 1.8752
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1315.1423
Zero-point vibrational energy (Hartree): 0.146744
Internal energy at 0 K (Hartree): -364.687829
Internal energy at 298.15 K (Hartree): -364.679336
Enthalpy at 298.15 K (Hartree): -364.678392
Free energy at 298.15 K (Hartree): -364.7221
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -1774.1781585151
Atomization energy at 298.15 K (kcal/mol): -1784.8476940421
Atomization enthalpy at 298.15 K (kcal/mol): -1794.923606055
Atomization free energy at 298.15 K (kcal/mol): -1653.0620189161