Molecule SMILES: C#CC#CC12CN(C1)C2
Rotational constants A, B, C (GHz): 6.60875, 0.70082, 0.7008
Dipole moment mu (Debye): 0.9929
Isotropic polarizability alpha (Bohr^3): 94.92
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1601.6691
Zero-point vibrational energy (Hartree): 0.124318
Internal energy at 0 K (Hartree): -363.476133
Internal energy at 298.15 K (Hartree): -363.468261
Enthalpy at 298.15 K (Hartree): -363.467317
Free energy at 298.15 K (Hartree): -363.508978
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1641.6796331651
Atomization energy at 298.15 K (kcal/mol): -1650.9617462931
Atomization enthalpy at 298.15 K (kcal/mol): -1659.851666296
Atomization free energy at 298.15 K (kcal/mol): -1533.0396275041