Molecule SMILES: CCOC1C2CC(C)C12
Rotational constants A, B, C (GHz): 2.65034, 1.13292, 0.97838
Dipole moment mu (Debye): 1.0885
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1368.5874
Zero-point vibrational energy (Hartree): 0.205058
Internal energy at 0 K (Hartree): -388.258512
Internal energy at 298.15 K (Hartree): -388.24889
Enthalpy at 298.15 K (Hartree): -388.247946
Free energy at 298.15 K (Hartree): -388.293211
Heat capacity at 298.15 K (cal/mol K): 36.16
Atomization energy at 0 K (kcal/mol): -2143.529955915
Atomization energy at 298.15 K (kcal/mol): -2157.933797501
Atomization enthalpy at 298.15 K (kcal/mol): -2170.974689539
Atomization free energy at 298.15 K (kcal/mol): -1989.307068985