Molecule SMILES: O=C1CC2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.74153, 1.70923, 1.253
Dipole moment mu (Debye): 2.8101
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 987.5068
Zero-point vibrational energy (Hartree): 0.111607
Internal energy at 0 K (Hartree): -420.580186
Internal energy at 298.15 K (Hartree): -420.572768
Enthalpy at 298.15 K (Hartree): -420.571823
Free energy at 298.15 K (Hartree): -420.611999
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1582.5689128741
Atomization energy at 298.15 K (kcal/mol): -1591.246734835
Atomization enthalpy at 298.15 K (kcal/mol): -1599.543031324
Atomization free energy at 298.15 K (kcal/mol): -1479.7628583861