Molecule SMILES: O=CNC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 3.81319, 1.03927, 0.97395
Dipole moment mu (Debye): 2.5652
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1188.4445
Zero-point vibrational energy (Hartree): 0.100601
Internal energy at 0 K (Hartree): -473.833485
Internal energy at 298.15 K (Hartree): -473.825851
Enthalpy at 298.15 K (Hartree): -473.824906
Free energy at 298.15 K (Hartree): -473.866787
Heat capacity at 298.15 K (cal/mol K): 27.636
Atomization energy at 0 K (kcal/mol): -1456.236290958
Atomization energy at 298.15 K (kcal/mol): -1463.888763213
Atomization enthalpy at 298.15 K (kcal/mol): -1471.592063697
Atomization free energy at 298.15 K (kcal/mol): -1360.485947666