Molecule SMILES: CNC(=O)COC
Rotational constants A, B, C (GHz): 8.2517, 1.23887, 1.12158
Dipole moment mu (Debye): 4.1765
Isotropic polarizability alpha (Bohr^3): 59.74
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1063.5931
Zero-point vibrational energy (Hartree): 0.134805
Internal energy at 0 K (Hartree): -362.925466
Internal energy at 298.15 K (Hartree): -362.916581
Enthalpy at 298.15 K (Hartree): -362.915636
Free energy at 298.15 K (Hartree): -362.960229
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1457.641911118
Atomization energy at 298.15 K (kcal/mol): -1466.285847593
Atomization enthalpy at 298.15 K (kcal/mol): -1475.176395105
Atomization free energy at 298.15 K (kcal/mol): -1354.576695413