Molecule SMILES: NC(=O)N1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.40787, 1.17063, 1.06314
Dipole moment mu (Debye): 3.1624
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1106.1854
Zero-point vibrational energy (Hartree): 0.111813
Internal energy at 0 K (Hartree): -453.869836
Internal energy at 298.15 K (Hartree): -453.862345
Enthalpy at 298.15 K (Hartree): -453.861401
Free energy at 298.15 K (Hartree): -453.902198
Heat capacity at 298.15 K (cal/mol K): 28.896
Atomization energy at 0 K (kcal/mol): -1466.775932122
Atomization energy at 298.15 K (kcal/mol): -1475.4066909081
Atomization enthalpy at 298.15 K (kcal/mol): -1483.703614906
Atomization free energy at 298.15 K (kcal/mol): -1363.698166237