Molecule SMILES: CNC(=O)OCC(=O)N
Rotational constants A, B, C (GHz): 4.3979, 0.833, 0.76757
Dipole moment mu (Debye): 4.3437
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1484.5177
Zero-point vibrational energy (Hartree): 0.135359
Internal energy at 0 K (Hartree): -492.35748
Internal energy at 298.15 K (Hartree): -492.347517
Enthalpy at 298.15 K (Hartree): -492.346573
Free energy at 298.15 K (Hartree): -492.393743
Heat capacity at 298.15 K (cal/mol K): 34.255
Atomization energy at 0 K (kcal/mol): -1635.7584582411
Atomization energy at 298.15 K (kcal/mol): -1644.614492758
Atomization enthalpy at 298.15 K (kcal/mol): -1654.097408766
Atomization free energy at 298.15 K (kcal/mol): -1521.501619521