Molecule SMILES: COC1C2CC(C)(C)C12
Rotational constants A, B, C (GHz): 3.10068, 1.20003, 1.07307
Dipole moment mu (Debye): 1.1978
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1270.8169
Zero-point vibrational energy (Hartree): 0.204206
Internal energy at 0 K (Hartree): -388.256247
Internal energy at 298.15 K (Hartree): -388.246559
Enthalpy at 298.15 K (Hartree): -388.245615
Free energy at 298.15 K (Hartree): -388.290204
Heat capacity at 298.15 K (cal/mol K): 37.178
Atomization energy at 0 K (kcal/mol): -2142.10864803
Atomization energy at 298.15 K (kcal/mol): -2156.471074022
Atomization enthalpy at 298.15 K (kcal/mol): -2169.51196606
Atomization free energy at 298.15 K (kcal/mol): -1987.4201494221