Molecule SMILES: COC12COC1C2C#C
Rotational constants A, B, C (GHz): 2.38279, 1.45766, 1.11906
Dipole moment mu (Debye): 2.075
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1132.2588
Zero-point vibrational energy (Hartree): 0.133187
Internal energy at 0 K (Hartree): -421.725424
Internal energy at 298.15 K (Hartree): -421.716571
Enthalpy at 298.15 K (Hartree): -421.715627
Free energy at 298.15 K (Hartree): -421.759115
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -1673.364445102
Atomization energy at 298.15 K (kcal/mol): -1682.918897136
Atomization enthalpy at 298.15 K (kcal/mol): -1692.401813144
Atomization free energy at 298.15 K (kcal/mol): -1558.365890744