Molecule SMILES: O=C1CC2(CC2C#C)O1
Rotational constants A, B, C (GHz): 3.90232, 1.04798, 0.92446
Dipole moment mu (Debye): 3.5498
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1231.2234
Zero-point vibrational energy (Hartree): 0.1106
Internal energy at 0 K (Hartree): -420.601336
Internal energy at 298.15 K (Hartree): -420.5933
Enthalpy at 298.15 K (Hartree): -420.592355
Free energy at 298.15 K (Hartree): -420.634184
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1595.8407282241
Atomization energy at 298.15 K (kcal/mol): -1604.130749623
Atomization enthalpy at 298.15 K (kcal/mol): -1612.427046112
Atomization free energy at 298.15 K (kcal/mol): -1493.6841455511