Molecule SMILES: O=C1CCC(O1)C#C
Rotational constants A, B, C (GHz): 3.97398, 1.58491, 1.38527
Dipole moment mu (Debye): 4.1984
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 900.0279
Zero-point vibrational energy (Hartree): 0.107131
Internal energy at 0 K (Hartree): -382.551415
Internal energy at 298.15 K (Hartree): -382.544295
Enthalpy at 298.15 K (Hartree): -382.543351
Free energy at 298.15 K (Hartree): -382.58309
Heat capacity at 298.15 K (cal/mol K): 26.337
Atomization energy at 0 K (kcal/mol): -1468.3629023831
Atomization energy at 298.15 K (kcal/mol): -1476.3385417731
Atomization enthalpy at 298.15 K (kcal/mol): -1484.043097275
Atomization free energy at 298.15 K (kcal/mol): -1374.597370058