Molecule SMILES: O=C1OCC2NC1C=C2
Rotational constants A, B, C (GHz): 2.85579, 1.86468, 1.51189
Dipole moment mu (Debye): 3.7301
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 893.7609
Zero-point vibrational energy (Hartree): 0.127692
Internal energy at 0 K (Hartree): -437.907606
Internal energy at 298.15 K (Hartree): -437.900982
Enthalpy at 298.15 K (Hartree): -437.900038
Free energy at 298.15 K (Hartree): -437.938604
Heat capacity at 298.15 K (cal/mol K): 26.408
Atomization energy at 0 K (kcal/mol): -1639.081118396
Atomization energy at 298.15 K (kcal/mol): -1649.145107738
Atomization enthalpy at 298.15 K (kcal/mol): -1658.035027741
Atomization free energy at 298.15 K (kcal/mol): -1528.770056268