Molecule SMILES: C#CC12COC3C(N1)C23
Rotational constants A, B, C (GHz): 3.55391, 1.53562, 1.32549
Dipole moment mu (Debye): 0.8097
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 964.9943
Zero-point vibrational energy (Hartree): 0.125239
Internal energy at 0 K (Hartree): -400.65816
Internal energy at 298.15 K (Hartree): -400.651198
Enthalpy at 298.15 K (Hartree): -400.650254
Free energy at 298.15 K (Hartree): -400.689295
Heat capacity at 298.15 K (cal/mol K): 28.286
Atomization energy at 0 K (kcal/mol): -1619.2273611451
Atomization energy at 298.15 K (kcal/mol): -1629.0798799541
Atomization enthalpy at 298.15 K (kcal/mol): -1637.969799957
Atomization free energy at 298.15 K (kcal/mol): -1509.258291422