Molecule SMILES: CNC(C=O)C=O
Rotational constants A, B, C (GHz): 3.43242, 2.13097, 1.39606
Dipole moment mu (Debye): 4.223
Isotropic polarizability alpha (Bohr^3): 55.26
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 839.3759
Zero-point vibrational energy (Hartree): 0.10998
Internal energy at 0 K (Hartree): -361.705669
Internal energy at 298.15 K (Hartree): -361.697364
Enthalpy at 298.15 K (Hartree): -361.696419
Free energy at 298.15 K (Hartree): -361.739556
Heat capacity at 298.15 K (cal/mol K): 26.927
Atomization energy at 0 K (kcal/mol): -1320.059935359
Atomization energy at 298.15 K (kcal/mol): -1327.290721566
Atomization enthalpy at 298.15 K (kcal/mol): -1334.995277068
Atomization free energy at 298.15 K (kcal/mol): -1229.815983542