Molecule SMILES: O=COC1C2NC1C=C2
Rotational constants A, B, C (GHz): 4.99482, 1.06615, 1.0484
Dipole moment mu (Debye): 5.2709
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1144.5058
Zero-point vibrational energy (Hartree): 0.125354
Internal energy at 0 K (Hartree): -437.845165
Internal energy at 298.15 K (Hartree): -437.837868
Enthalpy at 298.15 K (Hartree): -437.836924
Free energy at 298.15 K (Hartree): -437.877455
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1599.8988289271
Atomization energy at 298.15 K (kcal/mol): -1609.540504712
Atomization enthalpy at 298.15 K (kcal/mol): -1618.430424715
Atomization free energy at 298.15 K (kcal/mol): -1490.398508427