Molecule SMILES: c1cn(nn1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.53029, 1.15166, 0.91823
Dipole moment mu (Debye): 2.7854
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.1168
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1142.4851
Zero-point vibrational energy (Hartree): 0.07714
Internal energy at 0 K (Hartree): -468.81107
Internal energy at 298.15 K (Hartree): -468.803637
Enthalpy at 298.15 K (Hartree): -468.802692
Free energy at 298.15 K (Hartree): -468.844126
Heat capacity at 298.15 K (cal/mol K): 25.522
Atomization energy at 0 K (kcal/mol): -1281.638186798
Atomization energy at 298.15 K (kcal/mol): -1287.639055365
Atomization enthalpy at 298.15 K (kcal/mol): -1294.156363839
Atomization free energy at 298.15 K (kcal/mol): -1198.744247898