Molecule SMILES: CC1(CCO)C2CC1C2
Rotational constants A, B, C (GHz): 3.10773, 1.05915, 0.92279
Dipole moment mu (Debye): 1.3072
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 1366.7637
Zero-point vibrational energy (Hartree): 0.206132
Internal energy at 0 K (Hartree): -388.226887
Internal energy at 298.15 K (Hartree): -388.21767
Enthalpy at 298.15 K (Hartree): -388.216726
Free energy at 298.15 K (Hartree): -388.260871
Heat capacity at 298.15 K (cal/mol K): 35.84
Atomization energy at 0 K (kcal/mol): -2123.68498379
Atomization energy at 298.15 K (kcal/mol): -2138.3429665211
Atomization enthalpy at 298.15 K (kcal/mol): -2151.383858559
Atomization free energy at 298.15 K (kcal/mol): -1969.0134279251