Molecule SMILES: O=COC1CC2NC2C1
Rotational constants A, B, C (GHz): 5.18289, 0.84476, 0.79454
Dipole moment mu (Debye): 5.4278
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1421.6415
Zero-point vibrational energy (Hartree): 0.148693
Internal energy at 0 K (Hartree): -439.089729
Internal energy at 298.15 K (Hartree): -439.08165
Enthalpy at 298.15 K (Hartree): -439.080706
Free energy at 298.15 K (Hartree): -439.123759
Heat capacity at 298.15 K (cal/mol K): 29.839
Atomization energy at 0 K (kcal/mol): -1753.0223200891
Atomization energy at 298.15 K (kcal/mol): -1763.9503893241
Atomization enthalpy at 298.15 K (kcal/mol): -1774.026301337
Atomization free energy at 298.15 K (kcal/mol): -1631.242903477