Molecule SMILES: OC12COC3C(CC13)C2
Rotational constants A, B, C (GHz): 2.43727, 2.15526, 1.59423
Dipole moment mu (Debye): 1.2153
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 905.7057
Zero-point vibrational energy (Hartree): 0.162224
Internal energy at 0 K (Hartree): -423.014427
Internal energy at 298.15 K (Hartree): -423.007658
Enthalpy at 298.15 K (Hartree): -423.006714
Free energy at 298.15 K (Hartree): -423.04504
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1854.3738087151
Atomization energy at 298.15 K (kcal/mol): -1867.013094993
Atomization enthalpy at 298.15 K (kcal/mol): -1877.682003011
Atomization free energy at 298.15 K (kcal/mol): -1724.072819883