Molecule SMILES: C#CC12COC1=NCC2
Rotational constants A, B, C (GHz): 2.34839, 1.85391, 1.33779
Dipole moment mu (Debye): 3.3171
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 983.8967
Zero-point vibrational energy (Hartree): 0.124709
Internal energy at 0 K (Hartree): -400.685555
Internal energy at 298.15 K (Hartree): -400.678026
Enthalpy at 298.15 K (Hartree): -400.677082
Free energy at 298.15 K (Hartree): -400.717411
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1636.4179702001
Atomization energy at 298.15 K (kcal/mol): -1645.914691406
Atomization enthalpy at 298.15 K (kcal/mol): -1654.804611409
Atomization free energy at 298.15 K (kcal/mol): -1526.9013344661