Molecule SMILES: CC12CC1C1OCC21
Rotational constants A, B, C (GHz): 4.13375, 1.91275, 1.69917
Dipole moment mu (Debye): 1.991
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 837.6653
Zero-point vibrational energy (Hartree): 0.154579
Internal energy at 0 K (Hartree): -347.745321
Internal energy at 298.15 K (Hartree): -347.738504
Enthalpy at 298.15 K (Hartree): -347.73756
Free energy at 298.15 K (Hartree): -347.775863
Heat capacity at 298.15 K (cal/mol K): 27.441
Atomization energy at 0 K (kcal/mol): -1726.031275472
Atomization energy at 298.15 K (kcal/mol): -1737.751888574
Atomization enthalpy at 298.15 K (kcal/mol): -1747.828428096
Atomization free energy at 298.15 K (kcal/mol): -1605.0688755781