Molecule SMILES: OC1CC2(O)CC=CC12
Rotational constants A, B, C (GHz): 2.3699, 1.72018, 1.24866
Dipole moment mu (Debye): 2.3557
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1047.9256
Zero-point vibrational energy (Hartree): 0.159471
Internal energy at 0 K (Hartree): -423.021724
Internal energy at 298.15 K (Hartree): -423.01357
Enthalpy at 298.15 K (Hartree): -423.012626
Free energy at 298.15 K (Hartree): -423.054185
Heat capacity at 298.15 K (cal/mol K): 32.562
Atomization energy at 0 K (kcal/mol): -1858.9527418881
Atomization energy at 298.15 K (kcal/mol): -1870.7229282011
Atomization enthalpy at 298.15 K (kcal/mol): -1881.391836219
Atomization free energy at 298.15 K (kcal/mol): -1729.811389688