Molecule SMILES: CC1(CC#C)C2CC1O2
Rotational constants A, B, C (GHz): 3.24972, 1.22609, 1.08909
Dipole moment mu (Debye): 1.8933
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1172.5394
Zero-point vibrational energy (Hartree): 0.157182
Internal energy at 0 K (Hartree): -385.783748
Internal energy at 298.15 K (Hartree): -385.775121
Enthalpy at 298.15 K (Hartree): -385.774177
Free energy at 298.15 K (Hartree): -385.81693
Heat capacity at 298.15 K (cal/mol K): 33.667
Atomization energy at 0 K (kcal/mol): -1846.2965128671
Atomization energy at 298.15 K (kcal/mol): -1857.7705149321
Atomization enthalpy at 298.15 K (kcal/mol): -1868.43942295
Atomization free energy at 298.15 K (kcal/mol): -1717.8636183281