Molecule SMILES: OC1CC1(CC=O)C#C
Rotational constants A, B, C (GHz): 1.84603, 1.3866, 0.92474
Dipole moment mu (Debye): 3.0135
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1274.4349
Zero-point vibrational energy (Hartree): 0.131719
Internal energy at 0 K (Hartree): -421.778106
Internal energy at 298.15 K (Hartree): -421.768303
Enthalpy at 298.15 K (Hartree): -421.767359
Free energy at 298.15 K (Hartree): -421.81377
Heat capacity at 298.15 K (cal/mol K): 35.066
Atomization energy at 0 K (kcal/mol): -1706.4228742401
Atomization energy at 298.15 K (kcal/mol): -1715.3811927241
Atomization enthalpy at 298.15 K (kcal/mol): -1724.864108732
Atomization free energy at 298.15 K (kcal/mol): -1592.6623951391