Molecule SMILES: O=C1OC23CNC2C1C3
Rotational constants A, B, C (GHz): 3.21874, 1.69598, 1.50647
Dipole moment mu (Debye): 3.6805
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 903.9322
Zero-point vibrational energy (Hartree): 0.126194
Internal energy at 0 K (Hartree): -437.804281
Internal energy at 298.15 K (Hartree): -437.797867
Enthalpy at 298.15 K (Hartree): -437.796923
Free energy at 298.15 K (Hartree): -437.834836
Heat capacity at 298.15 K (cal/mol K): 26.632
Atomization energy at 0 K (kcal/mol): -1574.2437509711
Atomization energy at 298.15 K (kcal/mol): -1584.439517203
Atomization enthalpy at 298.15 K (kcal/mol): -1593.329437206
Atomization free energy at 298.15 K (kcal/mol): -1463.654702356