Molecule SMILES: OC1(CCC(=O)C1)C#C
Rotational constants A, B, C (GHz): 2.51787, 1.28883, 1.17074
Dipole moment mu (Debye): 2.2946
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1126.6916
Zero-point vibrational energy (Hartree): 0.13372
Internal energy at 0 K (Hartree): -421.82193
Internal energy at 298.15 K (Hartree): -421.813162
Enthalpy at 298.15 K (Hartree): -421.812218
Free energy at 298.15 K (Hartree): -421.855355
Heat capacity at 298.15 K (cal/mol K): 33.479
Atomization energy at 0 K (kcal/mol): -1733.9228286561
Atomization energy at 298.15 K (kcal/mol): -1743.5306189551
Atomization enthalpy at 298.15 K (kcal/mol): -1753.013534963
Atomization free energy at 298.15 K (kcal/mol): -1618.757356904