Molecule SMILES: COC1(C)CC11CCO1
Rotational constants A, B, C (GHz): 3.09011, 1.18801, 1.05041
Dipole moment mu (Debye): 1.1521
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1253.606
Zero-point vibrational energy (Hartree): 0.180006
Internal energy at 0 K (Hartree): -424.18141
Internal energy at 298.15 K (Hartree): -424.171684
Enthalpy at 298.15 K (Hartree): -424.17074
Free energy at 298.15 K (Hartree): -424.21594
Heat capacity at 298.15 K (cal/mol K): 35.767
Atomization energy at 0 K (kcal/mol): -1958.8145241481
Atomization energy at 298.15 K (kcal/mol): -1971.3753718011
Atomization enthalpy at 298.15 K (kcal/mol): -1983.230271829
Atomization free energy at 298.15 K (kcal/mol): -1817.600526297