Molecule SMILES: CC12OC3(C#C)C1NC23
Rotational constants A, B, C (GHz): 3.78805, 1.37306, 1.14745
Dipole moment mu (Debye): 1.0992
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1067.5954
Zero-point vibrational energy (Hartree): 0.122084
Internal energy at 0 K (Hartree): -400.604437
Internal energy at 298.15 K (Hartree): -400.596567
Enthalpy at 298.15 K (Hartree): -400.595623
Free energy at 298.15 K (Hartree): -400.636491
Heat capacity at 298.15 K (cal/mol K): 30.779
Atomization energy at 0 K (kcal/mol): -1585.5156951381
Atomization energy at 298.15 K (kcal/mol): -1594.798435775
Atomization enthalpy at 298.15 K (kcal/mol): -1603.688355778
Atomization free energy at 298.15 K (kcal/mol): -1476.123306186