Molecule SMILES: COC1C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 3.2012, 1.23186, 1.11249
Dipole moment mu (Debye): 1.1688
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1209.5477
Zero-point vibrational energy (Hartree): 0.182037
Internal energy at 0 K (Hartree): -387.029807
Internal energy at 298.15 K (Hartree): -387.02113
Enthalpy at 298.15 K (Hartree): -387.020186
Free energy at 298.15 K (Hartree): -387.063167
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -2000.3581299841
Atomization energy at 298.15 K (kcal/mol): -2013.5778620871
Atomization enthalpy at 298.15 K (kcal/mol): -2025.432762115
Atomization free energy at 298.15 K (kcal/mol): -1858.6659702751