Molecule SMILES: C#CC1CCC2CC1O2
Rotational constants A, B, C (GHz): 3.02575, 1.44894, 1.2954
Dipole moment mu (Debye): 2.089
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1054.1352
Zero-point vibrational energy (Hartree): 0.16086
Internal energy at 0 K (Hartree): -385.847662
Internal energy at 298.15 K (Hartree): -385.840017
Enthalpy at 298.15 K (Hartree): -385.839073
Free energy at 298.15 K (Hartree): -385.879612
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1886.4031230931
Atomization energy at 298.15 K (kcal/mol): -1898.4933389961
Atomization enthalpy at 298.15 K (kcal/mol): -1909.162247014
Atomization free energy at 298.15 K (kcal/mol): -1757.1971374661