Molecule SMILES: COC(C)C1CCC1
Rotational constants A, B, C (GHz): 3.40197, 1.35167, 1.15317
Dipole moment mu (Debye): 1.127
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1162.3822
Zero-point vibrational energy (Hartree): 0.199476
Internal energy at 0 K (Hartree): -350.190122
Internal energy at 298.15 K (Hartree): -350.180833
Enthalpy at 298.15 K (Hartree): -350.179889
Free energy at 298.15 K (Hartree): -350.224311
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -2004.462666353
Atomization energy at 298.15 K (kcal/mol): -2018.186288183
Atomization enthalpy at 298.15 K (kcal/mol): -2030.634811725
Atomization free energy at 298.15 K (kcal/mol): -1859.046868238