Molecule SMILES: C1CC1C1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.80607, 1.16423, 1.1081
Dipole moment mu (Debye): 1.7857
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1174.5033
Zero-point vibrational energy (Hartree): 0.159198
Internal energy at 0 K (Hartree): -385.783328
Internal energy at 298.15 K (Hartree): -385.775754
Enthalpy at 298.15 K (Hartree): -385.77481
Free energy at 298.15 K (Hartree): -385.81585
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1846.032959087
Atomization energy at 298.15 K (kcal/mol): -1858.1677281291
Atomization enthalpy at 298.15 K (kcal/mol): -1868.836636147
Atomization free energy at 298.15 K (kcal/mol): -1717.1859086081