Molecule SMILES: O=C1OC2CNC1C=C2
Rotational constants A, B, C (GHz): 2.69259, 1.79531, 1.77076
Dipole moment mu (Debye): 5.1897
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 870.1852
Zero-point vibrational energy (Hartree): 0.127965
Internal energy at 0 K (Hartree): -437.913776
Internal energy at 298.15 K (Hartree): -437.907275
Enthalpy at 298.15 K (Hartree): -437.906331
Free energy at 298.15 K (Hartree): -437.944466
Heat capacity at 298.15 K (cal/mol K): 26.495
Atomization energy at 0 K (kcal/mol): -1642.952848926
Atomization energy at 298.15 K (kcal/mol): -1653.094021875
Atomization enthalpy at 298.15 K (kcal/mol): -1661.983941878
Atomization free energy at 298.15 K (kcal/mol): -1532.448514026