Molecule SMILES: CC1C2OC1C2(O)C#C
Rotational constants A, B, C (GHz): 3.76041, 1.26817, 1.06463
Dipole moment mu (Debye): 1.5075
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1141.1639
Zero-point vibrational energy (Hartree): 0.132703
Internal energy at 0 K (Hartree): -421.714549
Internal energy at 298.15 K (Hartree): -421.705857
Enthalpy at 298.15 K (Hartree): -421.704913
Free energy at 298.15 K (Hartree): -421.74729
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1666.540284727
Atomization energy at 298.15 K (kcal/mol): -1676.19576571
Atomization enthalpy at 298.15 K (kcal/mol): -1685.678681718
Atomization free energy at 298.15 K (kcal/mol): -1550.9455968191