Molecule SMILES: O=C1CC2OC2C2NC12
Rotational constants A, B, C (GHz): 2.81364, 1.75132, 1.27672
Dipole moment mu (Debye): 2.5649
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 964.6918
Zero-point vibrational energy (Hartree): 0.125928
Internal energy at 0 K (Hartree): -437.861157
Internal energy at 298.15 K (Hartree): -437.854256
Enthalpy at 298.15 K (Hartree): -437.853312
Free energy at 298.15 K (Hartree): -437.892538
Heat capacity at 298.15 K (cal/mol K): 27.343
Atomization energy at 0 K (kcal/mol): -1609.9339528551
Atomization energy at 298.15 K (kcal/mol): -1619.8241222041
Atomization enthalpy at 298.15 K (kcal/mol): -1628.714042207
Atomization free energy at 298.15 K (kcal/mol): -1499.863226674