Molecule SMILES: COCC1(C)C2CCC12
Rotational constants A, B, C (GHz): 2.58694, 1.18806, 0.96855
Dipole moment mu (Debye): 0.8303
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1351.5687
Zero-point vibrational energy (Hartree): 0.205052
Internal energy at 0 K (Hartree): -388.250528
Internal energy at 298.15 K (Hartree): -388.240895
Enthalpy at 298.15 K (Hartree): -388.239951
Free energy at 298.15 K (Hartree): -388.28515
Heat capacity at 298.15 K (cal/mol K): 36.241
Atomization energy at 0 K (kcal/mol): -2138.519924059
Atomization energy at 298.15 K (kcal/mol): -2152.9168630461
Atomization enthalpy at 298.15 K (kcal/mol): -2165.957755084
Atomization free energy at 298.15 K (kcal/mol): -1984.248718936