Molecule SMILES: C1CC11C=CC2OCC12
Rotational constants A, B, C (GHz): 3.23205, 1.5188, 1.22455
Dipole moment mu (Debye): 2.0447
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1053.8117
Zero-point vibrational energy (Hartree): 0.160997
Internal energy at 0 K (Hartree): -385.865884
Internal energy at 298.15 K (Hartree): -385.858565
Enthalpy at 298.15 K (Hartree): -385.85762
Free energy at 298.15 K (Hartree): -385.89766
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1897.8375920911
Atomization energy at 298.15 K (kcal/mol): -1910.1323759281
Atomization enthalpy at 298.15 K (kcal/mol): -1920.800656437
Atomization free energy at 298.15 K (kcal/mol): -1768.522419898