Molecule SMILES: C1C2CC3COC2C13
Rotational constants A, B, C (GHz): 3.8348, 2.42461, 2.22444
Dipole moment mu (Debye): 1.4727
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0964
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 717.9092
Zero-point vibrational energy (Hartree): 0.15845
Internal energy at 0 K (Hartree): -347.79756
Internal energy at 298.15 K (Hartree): -347.792094
Enthalpy at 298.15 K (Hartree): -347.79115
Free energy at 298.15 K (Hartree): -347.826733
Heat capacity at 298.15 K (cal/mol K): 23.754
Atomization energy at 0 K (kcal/mol): -1758.811718123
Atomization energy at 298.15 K (kcal/mol): -1771.3800958841
Atomization enthalpy at 298.15 K (kcal/mol): -1781.456635406
Atomization free energy at 298.15 K (kcal/mol): -1636.990258408