Molecule SMILES: CC1C2CN2C1C#C
Rotational constants A, B, C (GHz): 2.99904, 2.07326, 1.56069
Dipole moment mu (Debye): 1.7393
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 871.9133
Zero-point vibrational energy (Hartree): 0.141498
Internal energy at 0 K (Hartree): -326.644736
Internal energy at 298.15 K (Hartree): -326.637019
Enthalpy at 298.15 K (Hartree): -326.636075
Free energy at 298.15 K (Hartree): -326.676426
Heat capacity at 298.15 K (cal/mol K): 29.536
Atomization energy at 0 K (kcal/mol): -1650.9849641261
Atomization energy at 298.15 K (kcal/mol): -1661.2522663841
Atomization enthalpy at 298.15 K (kcal/mol): -1670.735809901
Atomization free energy at 298.15 K (kcal/mol): -1537.376342203