Molecule SMILES: CC1CC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.99985, 2.06463, 1.60043
Dipole moment mu (Debye): 1.4644
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 866.2706
Zero-point vibrational energy (Hartree): 0.141498
Internal energy at 0 K (Hartree): -326.64362
Internal energy at 298.15 K (Hartree): -326.635971
Enthalpy at 298.15 K (Hartree): -326.635027
Free energy at 298.15 K (Hartree): -326.67509
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1650.284664082
Atomization energy at 298.15 K (kcal/mol): -1660.5946369521
Atomization enthalpy at 298.15 K (kcal/mol): -1670.078180469
Atomization free energy at 298.15 K (kcal/mol): -1536.5379901791