Molecule SMILES: C1CC23COCC12CO3
Rotational constants A, B, C (GHz): 2.44898, 1.8425, 1.75447
Dipole moment mu (Debye): 1.4852
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 920.7977
Zero-point vibrational energy (Hartree): 0.16126
Internal energy at 0 K (Hartree): -422.982607
Internal energy at 298.15 K (Hartree): -422.975484
Enthalpy at 298.15 K (Hartree): -422.974539
Free energy at 298.15 K (Hartree): -423.01395
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1834.406472335
Atomization energy at 298.15 K (kcal/mol): -1846.823620427
Atomization enthalpy at 298.15 K (kcal/mol): -1857.491900936
Atomization free energy at 298.15 K (kcal/mol): -1704.5635650731