Molecule SMILES: COC1(C)CC2C(C)C12
Rotational constants A, B, C (GHz): 2.42902, 1.47388, 1.15211
Dipole moment mu (Debye): 1.0871
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1201.8357
Zero-point vibrational energy (Hartree): 0.204249
Internal energy at 0 K (Hartree): -388.257446
Internal energy at 298.15 K (Hartree): -388.247726
Enthalpy at 298.15 K (Hartree): -388.246782
Free energy at 298.15 K (Hartree): -388.291365
Heat capacity at 298.15 K (cal/mol K): 37.358
Atomization energy at 0 K (kcal/mol): -2142.8610313211
Atomization energy at 298.15 K (kcal/mol): -2157.203377025
Atomization enthalpy at 298.15 K (kcal/mol): -2170.244269063
Atomization free energy at 298.15 K (kcal/mol): -1988.148687371