Molecule SMILES: CC1=CCOC2(C1)CC2
Rotational constants A, B, C (GHz): 2.84687, 1.365, 1.06265
Dipole moment mu (Debye): 1.2838
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1213.7369
Zero-point vibrational energy (Hartree): 0.182633
Internal energy at 0 K (Hartree): -387.091411
Internal energy at 298.15 K (Hartree): -387.082879
Enthalpy at 298.15 K (Hartree): -387.081935
Free energy at 298.15 K (Hartree): -387.124224
Heat capacity at 298.15 K (cal/mol K): 33.7
Atomization energy at 0 K (kcal/mol): -2039.01519442
Atomization energy at 298.15 K (kcal/mol): -2052.325915328
Atomization enthalpy at 298.15 K (kcal/mol): -2064.180815356
Atomization free energy at 298.15 K (kcal/mol): -1896.9797872881