Molecule SMILES: O=C1OC23CC4C2NC134
Rotational constants A, B, C (GHz): 3.43748, 1.80172, 1.54125
Dipole moment mu (Debye): 3.6517
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 850.0558
Zero-point vibrational energy (Hartree): 0.101409
Internal energy at 0 K (Hartree): -436.532925
Internal energy at 298.15 K (Hartree): -436.52678
Enthalpy at 298.15 K (Hartree): -436.525835
Free energy at 298.15 K (Hartree): -436.56334
Heat capacity at 298.15 K (cal/mol K): 24.861
Atomization energy at 0 K (kcal/mol): -1404.3080386811
Atomization energy at 298.15 K (kcal/mol): -1412.895499346
Atomization enthalpy at 298.15 K (kcal/mol): -1420.59879983
Atomization free energy at 298.15 K (kcal/mol): -1307.002100578