Molecule SMILES: CC1(C#C)C2CN1C2
Rotational constants A, B, C (GHz): 3.68198, 2.04041, 1.56013
Dipole moment mu (Debye): 1.6618
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 851.2549
Zero-point vibrational energy (Hartree): 0.141719
Internal energy at 0 K (Hartree): -326.605629
Internal energy at 298.15 K (Hartree): -326.598258
Enthalpy at 298.15 K (Hartree): -326.597314
Free energy at 298.15 K (Hartree): -326.636776
Heat capacity at 298.15 K (cal/mol K): 29.094
Atomization energy at 0 K (kcal/mol): -1626.4449696631
Atomization energy at 298.15 K (kcal/mol): -1636.9293900351
Atomization enthalpy at 298.15 K (kcal/mol): -1646.412933552
Atomization free energy at 298.15 K (kcal/mol): -1512.4956103531