Molecule SMILES: C1C2CC1COC2
Rotational constants A, B, C (GHz): 4.03796, 3.2745, 2.61582
Dipole moment mu (Debye): 1.3591
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 612.2504
Zero-point vibrational energy (Hartree): 0.151704
Internal energy at 0 K (Hartree): -309.705971
Internal energy at 298.15 K (Hartree): -309.700363
Enthalpy at 298.15 K (Hartree): -309.699418
Free energy at 298.15 K (Hartree): -309.735032
Heat capacity at 298.15 K (cal/mol K): 22.743
Atomization energy at 0 K (kcal/mol): -1605.18684727
Atomization energy at 298.15 K (kcal/mol): -1616.7769385
Atomization enthalpy at 298.15 K (kcal/mol): -1626.260482017
Atomization free energy at 298.15 K (kcal/mol): -1492.422224952