Molecule SMILES: OC12CC1C1OC21C#C
Rotational constants A, B, C (GHz): 2.81843, 1.64766, 1.20387
Dipole moment mu (Debye): 1.0109
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1007.8823
Zero-point vibrational energy (Hartree): 0.109671
Internal energy at 0 K (Hartree): -420.501594
Internal energy at 298.15 K (Hartree): -420.493732
Enthalpy at 298.15 K (Hartree): -420.492788
Free energy at 298.15 K (Hartree): -420.533558
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1533.2517255461
Atomization energy at 298.15 K (kcal/mol): -1541.650933511
Atomization enthalpy at 298.15 K (kcal/mol): -1549.947857509
Atomization free energy at 298.15 K (kcal/mol): -1430.540424917