Molecule SMILES: CNC(CO)C(=O)C=O
Rotational constants A, B, C (GHz): 2.10801, 1.274, 0.89437
Dipole moment mu (Debye): 1.7372
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0874
HOMO-LUMO gap (Hartree): 0.1416
Electronic spatial extent r2 (Bohr^2): 1305.1582
Zero-point vibrational energy (Hartree): 0.144175
Internal energy at 0 K (Hartree): -476.212
Internal energy at 298.15 K (Hartree): -476.201306
Enthalpy at 298.15 K (Hartree): -476.200362
Free energy at 298.15 K (Hartree): -476.250102
Heat capacity at 298.15 K (cal/mol K): 35.953
Atomization energy at 0 K (kcal/mol): -1693.072620265
Atomization energy at 298.15 K (kcal/mol): -1702.359125956
Atomization enthalpy at 298.15 K (kcal/mol): -1712.435037969
Atomization free energy at 298.15 K (kcal/mol): -1573.592396629