Molecule SMILES: C#CC1CC2(CN2)CO1
Rotational constants A, B, C (GHz): 2.85774, 1.3426, 1.1598
Dipole moment mu (Debye): 2.3013
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1117.9842
Zero-point vibrational energy (Hartree): 0.14768
Internal energy at 0 K (Hartree): -401.883227
Internal energy at 298.15 K (Hartree): -401.874896
Enthalpy at 298.15 K (Hartree): -401.873952
Free energy at 298.15 K (Hartree): -401.91687
Heat capacity at 298.15 K (cal/mol K): 31.667
Atomization energy at 0 K (kcal/mol): -1760.116309334
Atomization energy at 298.15 K (kcal/mol): -1770.8868738101
Atomization enthalpy at 298.15 K (kcal/mol): -1780.962785823
Atomization free energy at 298.15 K (kcal/mol): -1638.3500704111