Molecule SMILES: CC#CC1=NC2CC2O1
Rotational constants A, B, C (GHz): 6.31054, 0.82528, 0.77868
Dipole moment mu (Debye): 1.1833
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1485.9083
Zero-point vibrational energy (Hartree): 0.123914
Internal energy at 0 K (Hartree): -400.7216
Internal energy at 298.15 K (Hartree): -400.7133
Enthalpy at 298.15 K (Hartree): -400.712356
Free energy at 298.15 K (Hartree): -400.756776
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1659.0365321051
Atomization energy at 298.15 K (kcal/mol): -1668.0494438721
Atomization enthalpy at 298.15 K (kcal/mol): -1676.939363875
Atomization free energy at 298.15 K (kcal/mol): -1551.603226251