Molecule SMILES: CC12OC1(C#C)C1OC21
Rotational constants A, B, C (GHz): 2.51712, 1.66315, 1.30751
Dipole moment mu (Debye): 0.5663
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 999.3132
Zero-point vibrational energy (Hartree): 0.109261
Internal energy at 0 K (Hartree): -420.519019
Internal energy at 298.15 K (Hartree): -420.511016
Enthalpy at 298.15 K (Hartree): -420.510072
Free energy at 298.15 K (Hartree): -420.551335
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1544.1860698711
Atomization energy at 298.15 K (kcal/mol): -1552.4967990671
Atomization enthalpy at 298.15 K (kcal/mol): -1560.793723065
Atomization free energy at 298.15 K (kcal/mol): -1441.6956524101