Molecule SMILES: C1CCOC2(C1)CC2
Rotational constants A, B, C (GHz): 3.66312, 1.83793, 1.4862
Dipole moment mu (Debye): 1.2468
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 925.9669
Zero-point vibrational energy (Hartree): 0.179229
Internal energy at 0 K (Hartree): -349.006384
Internal energy at 298.15 K (Hartree): -348.999211
Enthalpy at 298.15 K (Hartree): -348.998267
Free energy at 298.15 K (Hartree): -349.037344
Heat capacity at 298.15 K (cal/mol K): 29.224
Atomization energy at 0 K (kcal/mol): -1889.5080376251
Atomization energy at 298.15 K (kcal/mol): -1902.7823630111
Atomization enthalpy at 298.15 K (kcal/mol): -1914.044894543
Atomization free energy at 298.15 K (kcal/mol): -1755.4369747211