Molecule SMILES: C(CNC=O)C=O
Rotational constants A, B, C (GHz): 7.7899, 1.14662, 1.06053
Dipole moment mu (Debye): 3.3895
Isotropic polarizability alpha (Bohr^3): 55.85
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1036.641
Zero-point vibrational energy (Hartree): 0.112092
Internal energy at 0 K (Hartree): -361.745554
Internal energy at 298.15 K (Hartree): -361.737602
Enthalpy at 298.15 K (Hartree): -361.736658
Free energy at 298.15 K (Hartree): -361.779303
Heat capacity at 298.15 K (cal/mol K): 25.916
Atomization energy at 0 K (kcal/mol): -1345.0881318241
Atomization energy at 298.15 K (kcal/mol): -1352.540428708
Atomization enthalpy at 298.15 K (kcal/mol): -1360.245611719
Atomization free energy at 298.15 K (kcal/mol): -1254.7575837651