Molecule SMILES: CC1CC2(COC2)C1O
Rotational constants A, B, C (GHz): 2.72104, 1.27403, 1.14606
Dipole moment mu (Debye): 2.4462
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1183.7112
Zero-point vibrational energy (Hartree): 0.181987
Internal energy at 0 K (Hartree): -424.190536
Internal energy at 298.15 K (Hartree): -424.18143
Enthalpy at 298.15 K (Hartree): -424.180486
Free energy at 298.15 K (Hartree): -424.224455
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -1964.5411712821
Atomization energy at 298.15 K (kcal/mol): -1977.491074515
Atomization enthalpy at 298.15 K (kcal/mol): -1989.345974543
Atomization free energy at 298.15 K (kcal/mol): -1822.943765432