Molecule SMILES: OC12C3OC1CC(=O)C23
Rotational constants A, B, C (GHz): 2.81654, 1.61508, 1.4329
Dipole moment mu (Debye): 3.9351
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 934.7738
Zero-point vibrational energy (Hartree): 0.11246
Internal energy at 0 K (Hartree): -457.737301
Internal energy at 298.15 K (Hartree): -457.730349
Enthalpy at 298.15 K (Hartree): -457.729405
Free energy at 298.15 K (Hartree): -457.768529
Heat capacity at 298.15 K (cal/mol K): 27.766
Atomization energy at 0 K (kcal/mol): -1544.4841366461
Atomization energy at 298.15 K (kcal/mol): -1553.453750292
Atomization enthalpy at 298.15 K (kcal/mol): -1561.75067429
Atomization free energy at 298.15 K (kcal/mol): -1441.054965721