Molecule SMILES: C#CC12C3CC1CN2C3
Rotational constants A, B, C (GHz): 2.88911, 1.52686, 1.50795
Dipole moment mu (Debye): 1.7618
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 988.583
Zero-point vibrational energy (Hartree): 0.148867
Internal energy at 0 K (Hartree): -364.716637
Internal energy at 298.15 K (Hartree): -364.709431
Enthalpy at 298.15 K (Hartree): -364.708487
Free energy at 298.15 K (Hartree): -364.747937
Heat capacity at 298.15 K (cal/mol K): 29.567
Atomization energy at 0 K (kcal/mol): -1792.2554377871
Atomization energy at 298.15 K (kcal/mol): -1803.7325773971
Atomization enthalpy at 298.15 K (kcal/mol): -1813.80848941
Atomization free energy at 298.15 K (kcal/mol): -1669.2749689491