Molecule SMILES: COC1CC1(C)C1CC1
Rotational constants A, B, C (GHz): 3.07486, 0.99894, 0.94886
Dipole moment mu (Debye): 1.1339
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1402.1222
Zero-point vibrational energy (Hartree): 0.204171
Internal energy at 0 K (Hartree): -388.253314
Internal energy at 298.15 K (Hartree): -388.24334
Enthalpy at 298.15 K (Hartree): -388.242395
Free energy at 298.15 K (Hartree): -388.28809
Heat capacity at 298.15 K (cal/mol K): 37.567
Atomization energy at 0 K (kcal/mol): -2140.268164133
Atomization energy at 298.15 K (kcal/mol): -2154.4511225511
Atomization enthalpy at 298.15 K (kcal/mol): -2167.49138708
Atomization free energy at 298.15 K (kcal/mol): -1986.0935953961