Molecule SMILES: C#CC1OCC2(CC2)O1
Rotational constants A, B, C (GHz): 2.88538, 1.42313, 1.19661
Dipole moment mu (Debye): 1.4805
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1078.6407
Zero-point vibrational energy (Hartree): 0.134597
Internal energy at 0 K (Hartree): -421.765639
Internal energy at 298.15 K (Hartree): -421.757357
Enthalpy at 298.15 K (Hartree): -421.756413
Free energy at 298.15 K (Hartree): -421.799577
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1698.5997195371
Atomization energy at 298.15 K (kcal/mol): -1708.51247921
Atomization enthalpy at 298.15 K (kcal/mol): -1717.995395218
Atomization free energy at 298.15 K (kcal/mol): -1583.756159902