Molecule SMILES: CC(=NC)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.83792, 1.10718, 0.8334
Dipole moment mu (Debye): 6.4022
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1359.978
Zero-point vibrational energy (Hartree): 0.132366
Internal energy at 0 K (Hartree): -455.178684
Internal energy at 298.15 K (Hartree): -455.168497
Enthalpy at 298.15 K (Hartree): -455.167553
Free energy at 298.15 K (Hartree): -455.21491
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -1660.23821184
Atomization energy at 298.15 K (kcal/mol): -1668.95431185
Atomization enthalpy at 298.15 K (kcal/mol): -1678.437227858
Atomization free energy at 298.15 K (kcal/mol): -1546.214178959