Molecule SMILES: C(=O)NC=O
Rotational constants A, B, C (GHz): 11.40917, 4.38216, 3.16609
Dipole moment mu (Debye): 5.2904
Isotropic polarizability alpha (Bohr^3): 34.31
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 372.7845
Zero-point vibrational energy (Hartree): 0.055704
Internal energy at 0 K (Hartree): -283.179781
Internal energy at 298.15 K (Hartree): -283.17476
Enthalpy at 298.15 K (Hartree): -283.173816
Free energy at 298.15 K (Hartree): -283.207861
Heat capacity at 298.15 K (cal/mol K): 15.692
Atomization energy at 0 K (kcal/mol): -798.441824091
Atomization energy at 298.15 K (kcal/mol): -802.400778372
Atomization enthalpy at 298.15 K (kcal/mol): -806.549240371
Atomization free energy at 298.15 K (kcal/mol): -749.550087865