Molecule SMILES: OC1CC1OC(=O)C#C
Rotational constants A, B, C (GHz): 3.3875, 0.98828, 0.8116
Dipole moment mu (Debye): 1.2265
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1355.7749
Zero-point vibrational energy (Hartree): 0.109103
Internal energy at 0 K (Hartree): -457.721643
Internal energy at 298.15 K (Hartree): -457.712454
Enthalpy at 298.15 K (Hartree): -457.711509
Free energy at 298.15 K (Hartree): -457.756849
Heat capacity at 298.15 K (cal/mol K): 32.472
Atomization energy at 0 K (kcal/mol): -1534.658600724
Atomization energy at 298.15 K (kcal/mol): -1542.224476737
Atomization enthalpy at 298.15 K (kcal/mol): -1550.520773226
Atomization free energy at 298.15 K (kcal/mol): -1433.725660601