Molecule SMILES: CC1OCC2(C)CC12O
Rotational constants A, B, C (GHz): 2.46542, 1.61456, 1.19895
Dipole moment mu (Debye): 1.368
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1121.8687
Zero-point vibrational energy (Hartree): 0.1813
Internal energy at 0 K (Hartree): -424.227118
Internal energy at 298.15 K (Hartree): -424.217839
Enthalpy at 298.15 K (Hartree): -424.216895
Free energy at 298.15 K (Hartree): -424.260297
Heat capacity at 298.15 K (cal/mol K): 35.909
Atomization energy at 0 K (kcal/mol): -1987.4967055201
Atomization energy at 298.15 K (kcal/mol): -2000.3380496961
Atomization enthalpy at 298.15 K (kcal/mol): -2012.192949724
Atomization free energy at 298.15 K (kcal/mol): -1845.43494301