Molecule SMILES: O=CC#CC1CCO1
Rotational constants A, B, C (GHz): 7.86118, 0.8151, 0.782
Dipole moment mu (Debye): 3.2922
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1394.0217
Zero-point vibrational energy (Hartree): 0.105728
Internal energy at 0 K (Hartree): -382.489299
Internal energy at 298.15 K (Hartree): -382.481199
Enthalpy at 298.15 K (Hartree): -382.480255
Free energy at 298.15 K (Hartree): -382.52369
Heat capacity at 298.15 K (cal/mol K): 26.619
Atomization energy at 0 K (kcal/mol): -1429.3845533391
Atomization energy at 298.15 K (kcal/mol): -1436.7452339091
Atomization enthalpy at 298.15 K (kcal/mol): -1444.449789411
Atomization free energy at 298.15 K (kcal/mol): -1337.3233354581