Molecule SMILES: CC1CC2(C)OC12C
Rotational constants A, B, C (GHz): 2.99668, 1.92294, 1.4547
Dipole moment mu (Debye): 1.8073
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 969.2818
Zero-point vibrational energy (Hartree): 0.174785
Internal energy at 0 K (Hartree): -348.992357
Internal energy at 298.15 K (Hartree): -348.983543
Enthalpy at 298.15 K (Hartree): -348.982599
Free energy at 298.15 K (Hartree): -349.024911
Heat capacity at 298.15 K (cal/mol K): 33.329
Atomization energy at 0 K (kcal/mol): -1880.7059688821
Atomization energy at 298.15 K (kcal/mol): -1892.9505519991
Atomization enthalpy at 298.15 K (kcal/mol): -1904.213083531
Atomization free energy at 298.15 K (kcal/mol): -1747.635155324