Molecule SMILES: N=CN1C2COC(=O)C12
Rotational constants A, B, C (GHz): 2.35903, 1.86488, 1.44316
Dipole moment mu (Debye): 5.3119
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 934.2529
Zero-point vibrational energy (Hartree): 0.113857
Internal energy at 0 K (Hartree): -453.948665
Internal energy at 298.15 K (Hartree): -453.94131
Enthalpy at 298.15 K (Hartree): -453.940365
Free energy at 298.15 K (Hartree): -453.980812
Heat capacity at 298.15 K (cal/mol K): 27.219
Atomization energy at 0 K (kcal/mol): -1516.241839083
Atomization energy at 298.15 K (kcal/mol): -1524.957939093
Atomization enthalpy at 298.15 K (kcal/mol): -1533.254235582
Atomization free energy at 298.15 K (kcal/mol): -1413.029158763