Molecule SMILES: CC1OC2(CC2)CC1=O
Rotational constants A, B, C (GHz): 2.84202, 1.38624, 1.11638
Dipole moment mu (Debye): 1.7313
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1143.8799
Zero-point vibrational energy (Hartree): 0.157962
Internal energy at 0 K (Hartree): -423.040379
Internal energy at 298.15 K (Hartree): -423.031847
Enthalpy at 298.15 K (Hartree): -423.030903
Free energy at 298.15 K (Hartree): -423.073718
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -1870.658922283
Atomization energy at 298.15 K (kcal/mol): -1882.1919101941
Atomization enthalpy at 298.15 K (kcal/mol): -1892.860818212
Atomization free energy at 298.15 K (kcal/mol): -1742.0685229851