Molecule SMILES: C#CCC(=O)OC1CC1
Rotational constants A, B, C (GHz): 2.77779, 1.03071, 0.80446
Dipole moment mu (Debye): 1.6457
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1418.581
Zero-point vibrational energy (Hartree): 0.132875
Internal energy at 0 K (Hartree): -421.804782
Internal energy at 298.15 K (Hartree): -421.795337
Enthalpy at 298.15 K (Hartree): -421.794393
Free energy at 298.15 K (Hartree): -421.841856
Heat capacity at 298.15 K (cal/mol K): 33.321
Atomization energy at 0 K (kcal/mol): -1723.162304324
Atomization energy at 298.15 K (kcal/mol): -1732.34527103
Atomization enthalpy at 298.15 K (kcal/mol): -1741.828187038
Atomization free energy at 298.15 K (kcal/mol): -1610.2866129131