Molecule SMILES: OC1C2(O)CNC12C#C
Rotational constants A, B, C (GHz): 2.2062, 1.45804, 1.29812
Dipole moment mu (Debye): 1.1222
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1065.9354
Zero-point vibrational energy (Hartree): 0.122367
Internal energy at 0 K (Hartree): -437.789898
Internal energy at 298.15 K (Hartree): -437.781116
Enthalpy at 298.15 K (Hartree): -437.780172
Free energy at 298.15 K (Hartree): -437.823033
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1565.2182890241
Atomization energy at 298.15 K (kcal/mol): -1573.928113944
Atomization enthalpy at 298.15 K (kcal/mol): -1582.818033947
Atomization free energy at 298.15 K (kcal/mol): -1456.248213629