Molecule SMILES: CC1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.50921, 1.92178, 1.70678
Dipole moment mu (Debye): 1.5997
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 873.8027
Zero-point vibrational energy (Hartree): 0.179666
Internal energy at 0 K (Hartree): -349.001001
Internal energy at 298.15 K (Hartree): -348.993891
Enthalpy at 298.15 K (Hartree): -348.992947
Free energy at 298.15 K (Hartree): -349.032183
Heat capacity at 298.15 K (cal/mol K): 28.532
Atomization energy at 0 K (kcal/mol): -1886.130156678
Atomization energy at 298.15 K (kcal/mol): -1899.4440151311
Atomization enthalpy at 298.15 K (kcal/mol): -1910.706546663
Atomization free energy at 298.15 K (kcal/mol): -1752.198400772