Molecule SMILES: CC#CC12CCC1N2
Rotational constants A, B, C (GHz): 5.81898, 1.07491, 1.0003
Dipole moment mu (Debye): 1.4647
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1221.5672
Zero-point vibrational energy (Hartree): 0.141972
Internal energy at 0 K (Hartree): -326.663266
Internal energy at 298.15 K (Hartree): -326.655108
Enthalpy at 298.15 K (Hartree): -326.654164
Free energy at 298.15 K (Hartree): -326.697601
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1662.6127058961
Atomization energy at 298.15 K (kcal/mol): -1672.6032766851
Atomization enthalpy at 298.15 K (kcal/mol): -1682.086820202
Atomization free energy at 298.15 K (kcal/mol): -1550.6638452781