Molecule SMILES: C#CC12NC1C1CC2C1
Rotational constants A, B, C (GHz): 3.43441, 1.50451, 1.31477
Dipole moment mu (Debye): 1.1907
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1009.0492
Zero-point vibrational energy (Hartree): 0.149517
Internal energy at 0 K (Hartree): -364.726436
Internal energy at 298.15 K (Hartree): -364.719393
Enthalpy at 298.15 K (Hartree): -364.718449
Free energy at 298.15 K (Hartree): -364.757559
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1798.404398478
Atomization energy at 298.15 K (kcal/mol): -1809.9838220551
Atomization enthalpy at 298.15 K (kcal/mol): -1820.059734068
Atomization free energy at 298.15 K (kcal/mol): -1675.312860547