Molecule SMILES: O=C1OCC2NC2C=C1
Rotational constants A, B, C (GHz): 2.91385, 1.63277, 1.28812
Dipole moment mu (Debye): 6.036
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 984.1027
Zero-point vibrational energy (Hartree): 0.126576
Internal energy at 0 K (Hartree): -437.887815
Internal energy at 298.15 K (Hartree): -437.880728
Enthalpy at 298.15 K (Hartree): -437.879784
Free energy at 298.15 K (Hartree): -437.919444
Heat capacity at 298.15 K (cal/mol K): 27.68
Atomization energy at 0 K (kcal/mol): -1626.662087777
Atomization energy at 298.15 K (kcal/mol): -1636.435540452
Atomization enthalpy at 298.15 K (kcal/mol): -1645.325460455
Atomization free energy at 298.15 K (kcal/mol): -1516.746983828