Molecule SMILES: OC12C3OC4CN(C13)C24
Rotational constants A, B, C (GHz): 3.3601, 1.84594, 1.62912
Dipole moment mu (Debye): 1.5815
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 850.8955
Zero-point vibrational energy (Hartree): 0.125948
Internal energy at 0 K (Hartree): -437.797696
Internal energy at 298.15 K (Hartree): -437.791384
Enthalpy at 298.15 K (Hartree): -437.79044
Free energy at 298.15 K (Hartree): -437.827998
Heat capacity at 298.15 K (cal/mol K): 26.397
Atomization energy at 0 K (kcal/mol): -1570.111604206
Atomization energy at 298.15 K (kcal/mol): -1580.371376356
Atomization enthalpy at 298.15 K (kcal/mol): -1589.261296359
Atomization free energy at 298.15 K (kcal/mol): -1459.363795814