Molecule SMILES: COC(C)C1CCCC1
Rotational constants A, B, C (GHz): 2.61166, 1.10336, 0.95063
Dipole moment mu (Debye): 1.0825
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1416.8623
Zero-point vibrational energy (Hartree): 0.229381
Internal energy at 0 K (Hartree): -389.504771
Internal energy at 298.15 K (Hartree): -389.494573
Enthalpy at 298.15 K (Hartree): -389.493629
Free energy at 298.15 K (Hartree): -389.540766
Heat capacity at 298.15 K (cal/mol K): 37.778
Atomization energy at 0 K (kcal/mol): -2297.7170748321
Atomization energy at 298.15 K (kcal/mol): -2313.536576722
Atomization enthalpy at 298.15 K (kcal/mol): -2327.76346077
Atomization free energy at 298.15 K (kcal/mol): -2130.936477794