Molecule SMILES: OC12CC3C1COCC23
Rotational constants A, B, C (GHz): 2.7519, 1.62691, 1.5452
Dipole moment mu (Debye): 2.0067
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 967.0427
Zero-point vibrational energy (Hartree): 0.161443
Internal energy at 0 K (Hartree): -422.981744
Internal energy at 298.15 K (Hartree): -422.974523
Enthalpy at 298.15 K (Hartree): -422.973578
Free energy at 298.15 K (Hartree): -423.013005
Heat capacity at 298.15 K (cal/mol K): 29.529
Atomization energy at 0 K (kcal/mol): -1833.8649320681
Atomization energy at 298.15 K (kcal/mol): -1846.220584278
Atomization enthalpy at 298.15 K (kcal/mol): -1856.888864787
Atomization free energy at 298.15 K (kcal/mol): -1703.9705690681