Molecule SMILES: CNC(=O)C(CO)C=O
Rotational constants A, B, C (GHz): 2.50716, 1.11793, 0.80514
Dipole moment mu (Debye): 0.8351
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1400.372
Zero-point vibrational energy (Hartree): 0.144947
Internal energy at 0 K (Hartree): -476.25702
Internal energy at 298.15 K (Hartree): -476.246499
Enthalpy at 298.15 K (Hartree): -476.245555
Free energy at 298.15 K (Hartree): -476.293723
Heat capacity at 298.15 K (cal/mol K): 35.553
Atomization energy at 0 K (kcal/mol): -1721.3230754451
Atomization energy at 298.15 K (kcal/mol): -1730.718140193
Atomization enthalpy at 298.15 K (kcal/mol): -1740.7940522061
Atomization free energy at 298.15 K (kcal/mol): -1600.964966718