Molecule SMILES: CC1C2OC2C1(C)C
Rotational constants A, B, C (GHz): 2.58559, 2.10599, 1.75424
Dipole moment mu (Debye): 1.7554
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 899.2715
Zero-point vibrational energy (Hartree): 0.175203
Internal energy at 0 K (Hartree): -348.977002
Internal energy at 298.15 K (Hartree): -348.968533
Enthalpy at 298.15 K (Hartree): -348.967589
Free energy at 298.15 K (Hartree): -349.009061
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1871.0705681871
Atomization energy at 298.15 K (kcal/mol): -1883.531641909
Atomization enthalpy at 298.15 K (kcal/mol): -1894.794173441
Atomization free energy at 298.15 K (kcal/mol): -1737.689137674