Molecule SMILES: CC#CC1C(O)C2CN12
Rotational constants A, B, C (GHz): 2.93696, 1.11221, 0.96174
Dipole moment mu (Debye): 1.8729
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1296.5791
Zero-point vibrational energy (Hartree): 0.146389
Internal energy at 0 K (Hartree): -401.872122
Internal energy at 298.15 K (Hartree): -401.862808
Enthalpy at 298.15 K (Hartree): -401.861864
Free energy at 298.15 K (Hartree): -401.907537
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1753.1478218891
Atomization energy at 298.15 K (kcal/mol): -1763.301545018
Atomization enthalpy at 298.15 K (kcal/mol): -1773.377457031
Atomization free energy at 298.15 K (kcal/mol): -1632.493528914