Molecule SMILES: CC12C3OC4CC1C4C23
Rotational constants A, B, C (GHz): 2.9707, 1.87778, 1.6465
Dipole moment mu (Debye): 1.4712
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 914.0446
Zero-point vibrational energy (Hartree): 0.161259
Internal energy at 0 K (Hartree): -385.847907
Internal energy at 298.15 K (Hartree): -385.841189
Enthalpy at 298.15 K (Hartree): -385.840245
Free energy at 298.15 K (Hartree): -385.87854
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1886.5568627981
Atomization energy at 298.15 K (kcal/mol): -1899.228779544
Atomization enthalpy at 298.15 K (kcal/mol): -1909.897687562
Atomization free energy at 298.15 K (kcal/mol): -1756.524447818