Molecule SMILES: O=COC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.15994, 1.17153, 0.80125
Dipole moment mu (Debye): 4.0847
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1397.0832
Zero-point vibrational energy (Hartree): 0.132941
Internal energy at 0 K (Hartree): -421.792039
Internal energy at 298.15 K (Hartree): -421.782585
Enthalpy at 298.15 K (Hartree): -421.781641
Free energy at 298.15 K (Hartree): -421.827823
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -1715.165957137
Atomization energy at 298.15 K (kcal/mol): -1724.343276262
Atomization enthalpy at 298.15 K (kcal/mol): -1733.82619227
Atomization free energy at 298.15 K (kcal/mol): -1601.480779116