Molecule SMILES: COC1CC11OCC=C1
Rotational constants A, B, C (GHz): 4.01879, 1.05966, 0.96616
Dipole moment mu (Debye): 1.7107
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1289.7983
Zero-point vibrational energy (Hartree): 0.157819
Internal energy at 0 K (Hartree): -422.991541
Internal energy at 298.15 K (Hartree): -422.982824
Enthalpy at 298.15 K (Hartree): -422.98188
Free energy at 298.15 K (Hartree): -423.025342
Heat capacity at 298.15 K (cal/mol K): 32.313
Atomization energy at 0 K (kcal/mol): -1840.012637741
Atomization energy at 298.15 K (kcal/mol): -1851.429536487
Atomization enthalpy at 298.15 K (kcal/mol): -1862.098444505
Atomization free energy at 298.15 K (kcal/mol): -1711.7121476011