Molecule SMILES: CC#CC1NC1C1CC1
Rotational constants A, B, C (GHz): 2.6544, 0.8986, 0.73109
Dipole moment mu (Debye): 1.1932
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1621.2998
Zero-point vibrational energy (Hartree): 0.169862
Internal energy at 0 K (Hartree): -365.947121
Internal energy at 298.15 K (Hartree): -365.937283
Enthalpy at 298.15 K (Hartree): -365.936339
Free energy at 298.15 K (Hartree): -365.984442
Heat capacity at 298.15 K (cal/mol K): 34.989
Atomization energy at 0 K (kcal/mol): -1936.543602229
Atomization energy at 298.15 K (kcal/mol): -1948.146243639
Atomization enthalpy at 298.15 K (kcal/mol): -1959.408147662
Atomization free energy at 298.15 K (kcal/mol): -1803.9704033081