Molecule SMILES: CCC1C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.36737, 1.29392, 1.25389
Dipole moment mu (Debye): 1.4919
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1127.182
Zero-point vibrational energy (Hartree): 0.185265
Internal energy at 0 K (Hartree): -387.093328
Internal energy at 298.15 K (Hartree): -387.085822
Enthalpy at 298.15 K (Hartree): -387.084878
Free energy at 298.15 K (Hartree): -387.125351
Heat capacity at 298.15 K (cal/mol K): 30.584
Atomization energy at 0 K (kcal/mol): -2040.218129173
Atomization energy at 298.15 K (kcal/mol): -2054.1726743151
Atomization enthalpy at 298.15 K (kcal/mol): -2066.027574343
Atomization free energy at 298.15 K (kcal/mol): -1897.6869899311