Molecule SMILES: CC1(CC1)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.27564, 1.53359, 1.22073
Dipole moment mu (Debye): 1.6558
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1118.8691
Zero-point vibrational energy (Hartree): 0.156332
Internal energy at 0 K (Hartree): -385.822311
Internal energy at 298.15 K (Hartree): -385.813079
Enthalpy at 298.15 K (Hartree): -385.812135
Free energy at 298.15 K (Hartree): -385.855993
Heat capacity at 298.15 K (cal/mol K): 35.337
Atomization energy at 0 K (kcal/mol): -1870.4951424341
Atomization energy at 298.15 K (kcal/mol): -1881.5895015541
Atomization enthalpy at 298.15 K (kcal/mol): -1892.258409572
Atomization free energy at 298.15 K (kcal/mol): -1742.3760023951