Molecule SMILES: OC1CC(C#C)C1C=O
Rotational constants A, B, C (GHz): 2.00759, 1.45697, 1.15542
Dipole moment mu (Debye): 3.4044
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1136.0477
Zero-point vibrational energy (Hartree): 0.133542
Internal energy at 0 K (Hartree): -421.779264
Internal energy at 298.15 K (Hartree): -421.770222
Enthalpy at 298.15 K (Hartree): -421.769278
Free energy at 298.15 K (Hartree): -421.813534
Heat capacity at 298.15 K (cal/mol K): 33.27
Atomization energy at 0 K (kcal/mol): -1707.1495296621
Atomization energy at 298.15 K (kcal/mol): -1716.585382495
Atomization enthalpy at 298.15 K (kcal/mol): -1726.068298503
Atomization free energy at 298.15 K (kcal/mol): -1592.5143030151