Molecule SMILES: OC12CC1OC(C2)C#C
Rotational constants A, B, C (GHz): 3.87372, 1.12305, 0.99136
Dipole moment mu (Debye): 2.4786
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1196.8838
Zero-point vibrational energy (Hartree): 0.134467
Internal energy at 0 K (Hartree): -421.766581
Internal energy at 298.15 K (Hartree): -421.758302
Enthalpy at 298.15 K (Hartree): -421.757357
Free energy at 298.15 K (Hartree): -421.799269
Heat capacity at 298.15 K (cal/mol K): 32.338
Atomization energy at 0 K (kcal/mol): -1699.190833015
Atomization energy at 298.15 K (kcal/mol): -1709.1054752151
Atomization enthalpy at 298.15 K (kcal/mol): -1718.587763714
Atomization free energy at 298.15 K (kcal/mol): -1583.56288713