Molecule SMILES: COC1(C)CCCC1C
Rotational constants A, B, C (GHz): 2.28053, 1.37993, 1.17046
Dipole moment mu (Debye): 1.0674
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1250.8437
Zero-point vibrational energy (Hartree): 0.228514
Internal energy at 0 K (Hartree): -389.503811
Internal energy at 298.15 K (Hartree): -389.493457
Enthalpy at 298.15 K (Hartree): -389.492513
Free energy at 298.15 K (Hartree): -389.539224
Heat capacity at 298.15 K (cal/mol K): 39.105
Atomization energy at 0 K (kcal/mol): -2297.114666192
Atomization energy at 298.15 K (kcal/mol): -2312.836276678
Atomization enthalpy at 298.15 K (kcal/mol): -2327.063160726
Atomization free energy at 298.15 K (kcal/mol): -2129.9688589161