Molecule SMILES: O=C1OC2C3CNC1C23
Rotational constants A, B, C (GHz): 2.93363, 1.94253, 1.54026
Dipole moment mu (Debye): 5.2079
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 873.7397
Zero-point vibrational energy (Hartree): 0.128065
Internal energy at 0 K (Hartree): -437.901256
Internal energy at 298.15 K (Hartree): -437.894959
Enthalpy at 298.15 K (Hartree): -437.894014
Free energy at 298.15 K (Hartree): -437.931939
Heat capacity at 298.15 K (cal/mol K): 25.623
Atomization energy at 0 K (kcal/mol): -1635.0964362461
Atomization energy at 298.15 K (kcal/mol): -1645.365621031
Atomization enthalpy at 298.15 K (kcal/mol): -1654.254913525
Atomization free energy at 298.15 K (kcal/mol): -1524.587708783