Molecule SMILES: OC1CC(O)C(=C1)C#C
Rotational constants A, B, C (GHz): 2.7799, 1.18935, 0.8904
Dipole moment mu (Debye): 1.2091
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1273.4517
Zero-point vibrational energy (Hartree): 0.134492
Internal energy at 0 K (Hartree): -421.800335
Internal energy at 298.15 K (Hartree): -421.791357
Enthalpy at 298.15 K (Hartree): -421.790412
Free energy at 298.15 K (Hartree): -421.834025
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -1720.3717718011
Atomization energy at 298.15 K (kcal/mol): -1729.8477852101
Atomization enthalpy at 298.15 K (kcal/mol): -1739.330073709
Atomization free energy at 298.15 K (kcal/mol): -1605.3725899341