Molecule SMILES: CC(C#C)C1C2COC12
Rotational constants A, B, C (GHz): 3.02834, 1.16836, 1.00293
Dipole moment mu (Debye): 1.9482
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1242.984
Zero-point vibrational energy (Hartree): 0.157624
Internal energy at 0 K (Hartree): -385.806963
Internal energy at 298.15 K (Hartree): -385.798089
Enthalpy at 298.15 K (Hartree): -385.797145
Free energy at 298.15 K (Hartree): -385.840825
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1860.8641343021
Atomization energy at 298.15 K (kcal/mol): -1872.1831416441
Atomization enthalpy at 298.15 K (kcal/mol): -1882.852049662
Atomization free energy at 298.15 K (kcal/mol): -1732.8579458831