Molecule SMILES: CC1OC11C2NC1C=C2
Rotational constants A, B, C (GHz): 3.57825, 1.38442, 1.29982
Dipole moment mu (Debye): 0.7852
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1046.2593
Zero-point vibrational energy (Hartree): 0.148213
Internal energy at 0 K (Hartree): -401.87568
Internal energy at 298.15 K (Hartree): -401.868193
Enthalpy at 298.15 K (Hartree): -401.867249
Free energy at 298.15 K (Hartree): -401.9074
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1755.380498911
Atomization energy at 298.15 K (kcal/mol): -1766.680680983
Atomization enthalpy at 298.15 K (kcal/mol): -1776.756592996
Atomization free energy at 298.15 K (kcal/mol): -1632.407560181