Molecule SMILES: CCOC1CC1(C)C
Rotational constants A, B, C (GHz): 4.44891, 1.05202, 0.97685
Dipole moment mu (Debye): 0.886
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1329.1612
Zero-point vibrational energy (Hartree): 0.197554
Internal energy at 0 K (Hartree): -350.195563
Internal energy at 298.15 K (Hartree): -350.185652
Enthalpy at 298.15 K (Hartree): -350.184708
Free energy at 298.15 K (Hartree): -350.230178
Heat capacity at 298.15 K (cal/mol K): 36.116
Atomization energy at 0 K (kcal/mol): -2007.876942822
Atomization energy at 298.15 K (kcal/mol): -2021.210254054
Atomization enthalpy at 298.15 K (kcal/mol): -2033.658777596
Atomization free energy at 298.15 K (kcal/mol): -1862.728463541