Molecule SMILES: C#CC1CC2COC1C2
Rotational constants A, B, C (GHz): 3.11549, 1.44669, 1.34598
Dipole moment mu (Debye): 2.0408
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1034.5214
Zero-point vibrational energy (Hartree): 0.161425
Internal energy at 0 K (Hartree): -385.868079
Internal energy at 298.15 K (Hartree): -385.860631
Enthalpy at 298.15 K (Hartree): -385.859687
Free energy at 298.15 K (Hartree): -385.899868
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1899.2149743461
Atomization energy at 298.15 K (kcal/mol): -1911.4288095221
Atomization enthalpy at 298.15 K (kcal/mol): -1922.09771754
Atomization free energy at 298.15 K (kcal/mol): -1769.9079597701