Molecule SMILES: CCC#CC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.05897, 0.68508, 0.66935
Dipole moment mu (Debye): 2.2953
Isotropic polarizability alpha (Bohr^3): 91.11
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1777.7416
Zero-point vibrational energy (Hartree): 0.171584
Internal energy at 0 K (Hartree): -365.911373
Internal energy at 298.15 K (Hartree): -365.902529
Enthalpy at 298.15 K (Hartree): -365.901585
Free energy at 298.15 K (Hartree): -365.946397
Heat capacity at 298.15 K (cal/mol K): 32.796
Atomization energy at 0 K (kcal/mol): -1914.1114104971
Atomization energy at 298.15 K (kcal/mol): -1926.3377958531
Atomization enthalpy at 298.15 K (kcal/mol): -1937.599699876
Atomization free energy at 298.15 K (kcal/mol): -1780.0968234031