Molecule SMILES: C#CC1(COC1)C1CO1
Rotational constants A, B, C (GHz): 2.08663, 1.66654, 1.12271
Dipole moment mu (Debye): 2.6537
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1107.4537
Zero-point vibrational energy (Hartree): 0.134092
Internal energy at 0 K (Hartree): -421.735932
Internal energy at 298.15 K (Hartree): -421.727293
Enthalpy at 298.15 K (Hartree): -421.726348
Free energy at 298.15 K (Hartree): -421.76981
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1679.9583096741
Atomization energy at 298.15 K (kcal/mol): -1689.647048634
Atomization enthalpy at 298.15 K (kcal/mol): -1699.129337133
Atomization free energy at 298.15 K (kcal/mol): -1565.077099499