Molecule SMILES: OC12C3OC1C3C21NC1
Rotational constants A, B, C (GHz): 3.21797, 1.59715, 1.32376
Dipole moment mu (Debye): 1.6456
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 965.7017
Zero-point vibrational energy (Hartree): 0.123653
Internal energy at 0 K (Hartree): -437.746478
Internal energy at 298.15 K (Hartree): -437.739343
Enthalpy at 298.15 K (Hartree): -437.738399
Free energy at 298.15 K (Hartree): -437.777733
Heat capacity at 298.15 K (cal/mol K): 28.747
Atomization energy at 0 K (kcal/mol): -1537.9718482441
Atomization energy at 298.15 K (kcal/mol): -1547.7151804871
Atomization enthalpy at 298.15 K (kcal/mol): -1556.60510049
Atomization free energy at 298.15 K (kcal/mol): -1427.8220559291