Molecule SMILES: N=C1CC(C=O)N1C=O
Rotational constants A, B, C (GHz): 2.28054, 1.57249, 1.04853
Dipole moment mu (Debye): 5.1182
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1108.6874
Zero-point vibrational energy (Hartree): 0.111446
Internal energy at 0 K (Hartree): -453.967443
Internal energy at 298.15 K (Hartree): -453.959013
Enthalpy at 298.15 K (Hartree): -453.958068
Free energy at 298.15 K (Hartree): -454.001313
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1528.0252030851
Atomization energy at 298.15 K (kcal/mol): -1536.0667309201
Atomization enthalpy at 298.15 K (kcal/mol): -1544.3630274091
Atomization free energy at 298.15 K (kcal/mol): -1425.893720772