Molecule SMILES: O=COC1CCC1C#C
Rotational constants A, B, C (GHz): 2.48232, 1.17211, 0.88259
Dipole moment mu (Debye): 4.036
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1307.8609
Zero-point vibrational energy (Hartree): 0.133835
Internal energy at 0 K (Hartree): -421.800623
Internal energy at 298.15 K (Hartree): -421.791608
Enthalpy at 298.15 K (Hartree): -421.790664
Free energy at 298.15 K (Hartree): -421.835647
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1720.552494393
Atomization energy at 298.15 K (kcal/mol): -1730.005289969
Atomization enthalpy at 298.15 K (kcal/mol): -1739.488205977
Atomization free energy at 298.15 K (kcal/mol): -1606.390409532