Molecule SMILES: CC#CC12CN(C1)C2C
Rotational constants A, B, C (GHz): 3.16686, 0.95986, 0.8383
Dipole moment mu (Debye): 2.2257
Isotropic polarizability alpha (Bohr^3): 90.36
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1474.8772
Zero-point vibrational energy (Hartree): 0.170437
Internal energy at 0 K (Hartree): -365.915007
Internal energy at 298.15 K (Hartree): -365.905688
Enthalpy at 298.15 K (Hartree): -365.904744
Free energy at 298.15 K (Hartree): -365.951017
Heat capacity at 298.15 K (cal/mol K): 34.04
Atomization energy at 0 K (kcal/mol): -1916.391778203
Atomization energy at 298.15 K (kcal/mol): -1928.3200967841
Atomization enthalpy at 298.15 K (kcal/mol): -1939.582000807
Atomization free energy at 298.15 K (kcal/mol): -1782.995914983