Molecule SMILES: O=C(CC1CCO1)C#C
Rotational constants A, B, C (GHz): 4.15865, 0.82183, 0.78514
Dipole moment mu (Debye): 3.6406
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1481.3927
Zero-point vibrational energy (Hartree): 0.133406
Internal energy at 0 K (Hartree): -421.781251
Internal energy at 298.15 K (Hartree): -421.772017
Enthalpy at 298.15 K (Hartree): -421.771073
Free energy at 298.15 K (Hartree): -421.817125
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1708.3963900451
Atomization energy at 298.15 K (kcal/mol): -1717.71176115
Atomization enthalpy at 298.15 K (kcal/mol): -1727.194677158
Atomization free energy at 298.15 K (kcal/mol): -1594.767687834