Molecule SMILES: CC#CC12CN1CC2C
Rotational constants A, B, C (GHz): 3.04796, 0.96271, 0.83916
Dipole moment mu (Debye): 1.6856
Isotropic polarizability alpha (Bohr^3): 91.0
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1486.0749
Zero-point vibrational energy (Hartree): 0.169654
Internal energy at 0 K (Hartree): -365.950268
Internal energy at 298.15 K (Hartree): -365.940609
Enthalpy at 298.15 K (Hartree): -365.939665
Free energy at 298.15 K (Hartree): -365.986394
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1938.518373052
Atomization energy at 298.15 K (kcal/mol): -1950.2333385731
Atomization enthalpy at 298.15 K (kcal/mol): -1961.495242596
Atomization free energy at 298.15 K (kcal/mol): -1805.1953008761