Molecule SMILES: OC12C3OC3C3C1NC23
Rotational constants A, B, C (GHz): 3.02811, 2.02336, 1.51437
Dipole moment mu (Debye): 2.7521
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 861.2737
Zero-point vibrational energy (Hartree): 0.126097
Internal energy at 0 K (Hartree): -437.784773
Internal energy at 298.15 K (Hartree): -437.778607
Enthalpy at 298.15 K (Hartree): -437.777663
Free energy at 298.15 K (Hartree): -437.814903
Heat capacity at 298.15 K (cal/mol K): 26.435
Atomization energy at 0 K (kcal/mol): -1562.002305399
Atomization energy at 298.15 K (kcal/mol): -1572.3536938631
Atomization enthalpy at 298.15 K (kcal/mol): -1581.243613866
Atomization free energy at 298.15 K (kcal/mol): -1451.146565459