Molecule SMILES: CC1CC2OCC2(C)O1
Rotational constants A, B, C (GHz): 2.44719, 1.61776, 1.41237
Dipole moment mu (Debye): 1.0447
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1062.0987
Zero-point vibrational energy (Hartree): 0.182509
Internal energy at 0 K (Hartree): -424.22883
Internal energy at 298.15 K (Hartree): -424.220293
Enthalpy at 298.15 K (Hartree): -424.219349
Free energy at 298.15 K (Hartree): -424.261498
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1988.5710009281
Atomization energy at 298.15 K (kcal/mol): -2001.8779567821
Atomization enthalpy at 298.15 K (kcal/mol): -2013.7328568101
Atomization free energy at 298.15 K (kcal/mol): -1846.188581319