Molecule SMILES: OC1C2CC(O2)C1C#C
Rotational constants A, B, C (GHz): 2.87201, 1.59403, 1.28533
Dipole moment mu (Debye): 2.0753
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1006.1101
Zero-point vibrational energy (Hartree): 0.135923
Internal energy at 0 K (Hartree): -421.76416
Internal energy at 298.15 K (Hartree): -421.75641
Enthalpy at 298.15 K (Hartree): -421.755465
Free energy at 298.15 K (Hartree): -421.796288
Heat capacity at 298.15 K (cal/mol K): 30.64
Atomization energy at 0 K (kcal/mol): -1697.6716337261
Atomization energy at 298.15 K (kcal/mol): -1707.9182281871
Atomization enthalpy at 298.15 K (kcal/mol): -1717.400516686
Atomization free energy at 298.15 K (kcal/mol): -1581.6922828011