Molecule SMILES: OC12C3CC1(NC23)C#C
Rotational constants A, B, C (GHz): 2.73958, 1.56518, 1.34601
Dipole moment mu (Debye): 0.6454
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 996.0347
Zero-point vibrational energy (Hartree): 0.123764
Internal energy at 0 K (Hartree): -400.637082
Internal energy at 298.15 K (Hartree): -400.62946
Enthalpy at 298.15 K (Hartree): -400.628516
Free energy at 298.15 K (Hartree): -400.668829
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1606.0007264431
Atomization energy at 298.15 K (kcal/mol): -1615.439089312
Atomization enthalpy at 298.15 K (kcal/mol): -1624.329009315
Atomization free energy at 298.15 K (kcal/mol): -1496.415692228