Molecule SMILES: COC1CCCC1(C)O
Rotational constants A, B, C (GHz): 2.15431, 1.47196, 1.14078
Dipole moment mu (Debye): 0.3286
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1222.7747
Zero-point vibrational energy (Hartree): 0.204506
Internal energy at 0 K (Hartree): -425.436299
Internal energy at 298.15 K (Hartree): -425.4261
Enthalpy at 298.15 K (Hartree): -425.425156
Free energy at 298.15 K (Hartree): -425.471357
Heat capacity at 298.15 K (cal/mol K): 38.083
Atomization energy at 0 K (kcal/mol): -2118.4170457351
Atomization energy at 298.15 K (kcal/mol): -2132.4581871191
Atomization enthalpy at 298.15 K (kcal/mol): -2145.499079157
Atomization free energy at 298.15 K (kcal/mol): -1964.1634108641