Molecule SMILES: C1CC12C3(CC3)OCO2
Rotational constants A, B, C (GHz): 2.2632, 1.96, 1.30271
Dipole moment mu (Debye): 1.104
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1025.0871
Zero-point vibrational energy (Hartree): 0.158886
Internal energy at 0 K (Hartree): -422.989571
Internal energy at 298.15 K (Hartree): -422.981591
Enthalpy at 298.15 K (Hartree): -422.980647
Free energy at 298.15 K (Hartree): -423.022353
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1838.7764450111
Atomization energy at 298.15 K (kcal/mol): -1850.65581789
Atomization enthalpy at 298.15 K (kcal/mol): -1861.324725908
Atomization free energy at 298.15 K (kcal/mol): -1709.8365232