Molecule SMILES: NC1=NC(CO)CC1=O
Rotational constants A, B, C (GHz): 3.20148, 1.13488, 0.88119
Dipole moment mu (Debye): 1.8441
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1272.7935
Zero-point vibrational energy (Hartree): 0.136568
Internal energy at 0 K (Hartree): -455.184292
Internal energy at 298.15 K (Hartree): -455.175582
Enthalpy at 298.15 K (Hartree): -455.174638
Free energy at 298.15 K (Hartree): -455.218013
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1663.757282312
Atomization energy at 298.15 K (kcal/mol): -1673.400213115
Atomization enthalpy at 298.15 K (kcal/mol): -1682.883129123
Atomization free energy at 298.15 K (kcal/mol): -1548.161339386