Molecule SMILES: CCC1CC(CO1)OC
Rotational constants A, B, C (GHz): 3.91453, 0.84973, 0.80781
Dipole moment mu (Debye): 1.6387
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1568.652
Zero-point vibrational energy (Hartree): 0.204931
Internal energy at 0 K (Hartree): -425.429764
Internal energy at 298.15 K (Hartree): -425.419665
Enthalpy at 298.15 K (Hartree): -425.418721
Free energy at 298.15 K (Hartree): -425.465703
Heat capacity at 298.15 K (cal/mol K): 36.403
Atomization energy at 0 K (kcal/mol): -2114.31627442
Atomization energy at 298.15 K (kcal/mol): -2128.4201667041
Atomization enthalpy at 298.15 K (kcal/mol): -2141.4610587421
Atomization free energy at 298.15 K (kcal/mol): -1960.6154749781