Molecule SMILES: C#CC1=NC2CC2O1
Rotational constants A, B, C (GHz): 6.66754, 1.52005, 1.3653
Dipole moment mu (Debye): 1.3196
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 874.0635
Zero-point vibrational energy (Hartree): 0.095632
Internal energy at 0 K (Hartree): -361.418745
Internal energy at 298.15 K (Hartree): -361.41235
Enthalpy at 298.15 K (Hartree): -361.411406
Free energy at 298.15 K (Hartree): -361.449163
Heat capacity at 298.15 K (cal/mol K): 24.674
Atomization energy at 0 K (kcal/mol): -1373.182964772
Atomization energy at 298.15 K (kcal/mol): -1380.724995443
Atomization enthalpy at 298.15 K (kcal/mol): -1387.83655494
Atomization free energy at 298.15 K (kcal/mol): -1285.262051273