Molecule SMILES: CC1C(O)C2C(C#C)N12
Rotational constants A, B, C (GHz): 2.14681, 1.56729, 1.52085
Dipole moment mu (Debye): 1.9622
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1026.0726
Zero-point vibrational energy (Hartree): 0.145661
Internal energy at 0 K (Hartree): -401.855303
Internal energy at 298.15 K (Hartree): -401.846271
Enthalpy at 298.15 K (Hartree): -401.845327
Free energy at 298.15 K (Hartree): -401.888638
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -1742.5937480181
Atomization energy at 298.15 K (kcal/mol): -1752.924428685
Atomization enthalpy at 298.15 K (kcal/mol): -1763.000340698
Atomization free energy at 298.15 K (kcal/mol): -1620.634236323