Molecule SMILES: OC(C#C)C1CC1O
Rotational constants A, B, C (GHz): 4.35913, 1.35014, 1.16924
Dipole moment mu (Debye): 2.6798
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1020.262
Zero-point vibrational energy (Hartree): 0.128566
Internal energy at 0 K (Hartree): -383.674691
Internal energy at 298.15 K (Hartree): -383.666385
Enthalpy at 298.15 K (Hartree): -383.665441
Free energy at 298.15 K (Hartree): -383.707385
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -1545.3770819531
Atomization energy at 298.15 K (kcal/mol): -1554.385601157
Atomization enthalpy at 298.15 K (kcal/mol): -1563.276148669
Atomization free energy at 298.15 K (kcal/mol): -1438.880019527