Molecule SMILES: COC1CCC2CC2C1
Rotational constants A, B, C (GHz): 3.47094, 1.08261, 0.91712
Dipole moment mu (Debye): 1.1498
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1361.6445
Zero-point vibrational energy (Hartree): 0.20772
Internal energy at 0 K (Hartree): -388.285956
Internal energy at 298.15 K (Hartree): -388.27714
Enthalpy at 298.15 K (Hartree): -388.276196
Free energy at 298.15 K (Hartree): -388.319504
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -2160.751312911
Atomization energy at 298.15 K (kcal/mol): -2175.660926751
Atomization enthalpy at 298.15 K (kcal/mol): -2188.701818789
Atomization free energy at 298.15 K (kcal/mol): -2005.806163122