Molecule SMILES: OC12CC(C1)C2C1CO1
Rotational constants A, B, C (GHz): 3.18485, 1.26521, 1.14185
Dipole moment mu (Debye): 1.3632
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1138.7769
Zero-point vibrational energy (Hartree): 0.159204
Internal energy at 0 K (Hartree): -422.946333
Internal energy at 298.15 K (Hartree): -422.938292
Enthalpy at 298.15 K (Hartree): -422.937348
Free energy at 298.15 K (Hartree): -422.979271
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1811.6442108691
Atomization energy at 298.15 K (kcal/mol): -1823.4853056991
Atomization enthalpy at 298.15 K (kcal/mol): -1834.154213717
Atomization free energy at 298.15 K (kcal/mol): -1682.802180462