Molecule SMILES: CC#CC12CN(C1)C2
Rotational constants A, B, C (GHz): 6.35895, 1.03127, 1.03123
Dipole moment mu (Debye): 2.301
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1210.7614
Zero-point vibrational energy (Hartree): 0.142673
Internal energy at 0 K (Hartree): -326.623617
Internal energy at 298.15 K (Hartree): -326.615867
Enthalpy at 298.15 K (Hartree): -326.614923
Free energy at 298.15 K (Hartree): -326.657678
Heat capacity at 298.15 K (cal/mol K): 28.108
Atomization energy at 0 K (kcal/mol): -1637.7326015551
Atomization energy at 298.15 K (kcal/mol): -1647.979196016
Atomization enthalpy at 298.15 K (kcal/mol): -1657.462739533
Atomization free energy at 298.15 K (kcal/mol): -1525.611803471