Molecule SMILES: CC1CCC2OC2(C)C1
Rotational constants A, B, C (GHz): 2.55516, 1.39117, 1.03595
Dipole moment mu (Debye): 1.7612
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1261.6675
Zero-point vibrational energy (Hartree): 0.206309
Internal energy at 0 K (Hartree): -388.310115
Internal energy at 298.15 K (Hartree): -388.301126
Enthalpy at 298.15 K (Hartree): -388.300182
Free energy at 298.15 K (Hartree): -388.343225
Heat capacity at 298.15 K (cal/mol K): 35.604
Atomization energy at 0 K (kcal/mol): -2175.911302842
Atomization energy at 298.15 K (kcal/mol): -2190.7123576251
Atomization enthalpy at 298.15 K (kcal/mol): -2203.753249663
Atomization free energy at 298.15 K (kcal/mol): -2020.6913041111