Molecule SMILES: CNC(=O)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.8468, 1.10603, 0.97662
Dipole moment mu (Debye): 4.6638
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1278.5057
Zero-point vibrational energy (Hartree): 0.143623
Internal energy at 0 K (Hartree): -476.259608
Internal energy at 298.15 K (Hartree): -476.248864
Enthalpy at 298.15 K (Hartree): -476.24792
Free energy at 298.15 K (Hartree): -476.295975
Heat capacity at 298.15 K (cal/mol K): 36.941
Atomization energy at 0 K (kcal/mol): -1722.9470687371
Atomization energy at 298.15 K (kcal/mol): -1732.202198978
Atomization enthalpy at 298.15 K (kcal/mol): -1742.278110991
Atomization free energy at 298.15 K (kcal/mol): -1602.378116986