Molecule SMILES: OC(C#C)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.1778, 1.13264, 0.97678
Dipole moment mu (Debye): 1.2635
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1221.3464
Zero-point vibrational energy (Hartree): 0.133954
Internal energy at 0 K (Hartree): -421.701898
Internal energy at 298.15 K (Hartree): -421.693449
Enthalpy at 298.15 K (Hartree): -421.692505
Free energy at 298.15 K (Hartree): -421.735535
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1658.6016683681
Atomization energy at 298.15 K (kcal/mol): -1668.409634038
Atomization enthalpy at 298.15 K (kcal/mol): -1677.892550046
Atomization free energy at 298.15 K (kcal/mol): -1543.5692285241