Molecule SMILES: C1CC2(C1)C1C3OC1C23
Rotational constants A, B, C (GHz): 4.82032, 1.2378, 1.15413
Dipole moment mu (Debye): 2.0265
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1100.1411
Zero-point vibrational energy (Hartree): 0.159644
Internal energy at 0 K (Hartree): -385.778228
Internal energy at 298.15 K (Hartree): -385.77119
Enthalpy at 298.15 K (Hartree): -385.770246
Free energy at 298.15 K (Hartree): -385.809714
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1842.8326631871
Atomization energy at 298.15 K (kcal/mol): -1855.3037770531
Atomization enthalpy at 298.15 K (kcal/mol): -1865.972685071
Atomization free energy at 298.15 K (kcal/mol): -1713.3355133841