Molecule SMILES: C1C2CC3OC2CC13
Rotational constants A, B, C (GHz): 3.12309, 3.10129, 2.42736
Dipole moment mu (Debye): 1.4645
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0972
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 684.1743
Zero-point vibrational energy (Hartree): 0.159322
Internal energy at 0 K (Hartree): -347.79971
Internal energy at 298.15 K (Hartree): -347.79462
Enthalpy at 298.15 K (Hartree): -347.793676
Free energy at 298.15 K (Hartree): -347.828508
Heat capacity at 298.15 K (cal/mol K): 23.043
Atomization energy at 0 K (kcal/mol): -1760.160862473
Atomization energy at 298.15 K (kcal/mol): -1772.9651836181
Atomization enthalpy at 298.15 K (kcal/mol): -1783.04172314
Atomization free energy at 298.15 K (kcal/mol): -1638.104086883