Molecule SMILES: COC1(C)CCC(C)C1
Rotational constants A, B, C (GHz): 2.71992, 1.07601, 1.03622
Dipole moment mu (Debye): 1.0381
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1383.238
Zero-point vibrational energy (Hartree): 0.228157
Internal energy at 0 K (Hartree): -389.508402
Internal energy at 298.15 K (Hartree): -389.498162
Enthalpy at 298.15 K (Hartree): -389.497218
Free energy at 298.15 K (Hartree): -389.543674
Heat capacity at 298.15 K (cal/mol K): 39.171
Atomization energy at 0 K (kcal/mol): -2299.995560011
Atomization energy at 298.15 K (kcal/mol): -2315.7887065231
Atomization enthalpy at 298.15 K (kcal/mol): -2330.015590571
Atomization free energy at 298.15 K (kcal/mol): -2132.7612739661