Molecule SMILES: CC1CC2CC2(O)CO1
Rotational constants A, B, C (GHz): 3.28777, 1.2352, 1.06141
Dipole moment mu (Debye): 1.9616
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1209.9857
Zero-point vibrational energy (Hartree): 0.182796
Internal energy at 0 K (Hartree): -424.22193
Internal energy at 298.15 K (Hartree): -424.213283
Enthalpy at 298.15 K (Hartree): -424.212338
Free energy at 298.15 K (Hartree): -424.254662
Heat capacity at 298.15 K (cal/mol K): 34.413
Atomization energy at 0 K (kcal/mol): -1984.2411888281
Atomization energy at 298.15 K (kcal/mol): -1997.4791186921
Atomization enthalpy at 298.15 K (kcal/mol): -2009.333391211
Atomization free energy at 298.15 K (kcal/mol): -1841.8989297951