Molecule SMILES: CC(C#C)C1CC(=O)O1
Rotational constants A, B, C (GHz): 2.60727, 1.27111, 1.05788
Dipole moment mu (Debye): 4.0574
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1183.6227
Zero-point vibrational energy (Hartree): 0.13397
Internal energy at 0 K (Hartree): -421.824428
Internal energy at 298.15 K (Hartree): -421.815523
Enthalpy at 298.15 K (Hartree): -421.814579
Free energy at 298.15 K (Hartree): -421.858387
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1735.4903461381
Atomization energy at 298.15 K (kcal/mol): -1745.0121677041
Atomization enthalpy at 298.15 K (kcal/mol): -1754.495083712
Atomization free energy at 298.15 K (kcal/mol): -1620.6599641921