Molecule SMILES: c1cn[nH]c(=O)c1C=O
Rotational constants A, B, C (GHz): 3.23506, 1.47665, 1.01387
Dipole moment mu (Debye): 5.0247
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.1027
HOMO-LUMO gap (Hartree): 0.1479
Electronic spatial extent r2 (Bohr^2): 1061.2586
Zero-point vibrational energy (Hartree): 0.090648
Internal energy at 0 K (Hartree): -452.787928
Internal energy at 298.15 K (Hartree): -452.780761
Enthalpy at 298.15 K (Hartree): -452.779816
Free energy at 298.15 K (Hartree): -452.820064
Heat capacity at 298.15 K (cal/mol K): 26.098
Atomization energy at 0 K (kcal/mol): -1415.7205448641
Atomization energy at 298.15 K (kcal/mol): -1422.777511078
Atomization enthalpy at 298.15 K (kcal/mol): -1429.887815557
Atomization free energy at 298.15 K (kcal/mol): -1325.8719237171