Molecule SMILES: C#CC1CC2(NC12)C#N
Rotational constants A, B, C (GHz): 5.87895, 0.95568, 0.89991
Dipole moment mu (Debye): 2.957
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1246.5646
Zero-point vibrational energy (Hartree): 0.112404
Internal energy at 0 K (Hartree): -379.601014
Internal energy at 298.15 K (Hartree): -379.593019
Enthalpy at 298.15 K (Hartree): -379.592075
Free energy at 298.15 K (Hartree): -379.633664
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1571.4394132501
Atomization energy at 298.15 K (kcal/mol): -1579.7551625181
Atomization enthalpy at 298.15 K (kcal/mol): -1588.052086516
Atomization free energy at 298.15 K (kcal/mol): -1469.0544173011