Molecule SMILES: OC1CC2COC(=O)C12
Rotational constants A, B, C (GHz): 2.42567, 1.91677, 1.25504
Dipole moment mu (Debye): 4.387
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 988.4214
Zero-point vibrational energy (Hartree): 0.137529
Internal energy at 0 K (Hartree): -458.995544
Internal energy at 298.15 K (Hartree): -458.988099
Enthalpy at 298.15 K (Hartree): -458.987154
Free energy at 298.15 K (Hartree): -459.027541
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1706.1913234191
Atomization energy at 298.15 K (kcal/mol): -1716.6286806161
Atomization enthalpy at 298.15 K (kcal/mol): -1726.110969115
Atomization free energy at 298.15 K (kcal/mol): -1589.873745143