Molecule SMILES: OCC#CC1CC2OC12
Rotational constants A, B, C (GHz): 5.19718, 0.68004, 0.65154
Dipole moment mu (Debye): 2.7981
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1705.2631
Zero-point vibrational energy (Hartree): 0.134596
Internal energy at 0 K (Hartree): -421.742815
Internal energy at 298.15 K (Hartree): -421.733884
Enthalpy at 298.15 K (Hartree): -421.73294
Free energy at 298.15 K (Hartree): -421.779201
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1684.2774541211
Atomization energy at 298.15 K (kcal/mol): -1693.782960453
Atomization enthalpy at 298.15 K (kcal/mol): -1703.265876461
Atomization free energy at 298.15 K (kcal/mol): -1570.970036518