Molecule SMILES: N=C1NC(CO1)C=O
Rotational constants A, B, C (GHz): 3.58282, 1.8079, 1.43294
Dipole moment mu (Debye): 4.5172
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 860.991
Zero-point vibrational energy (Hartree): 0.108115
Internal energy at 0 K (Hartree): -415.881901
Internal energy at 298.15 K (Hartree): -415.8748
Enthalpy at 298.15 K (Hartree): -415.873856
Free energy at 298.15 K (Hartree): -415.913798
Heat capacity at 298.15 K (cal/mol K): 25.479
Atomization energy at 0 K (kcal/mol): -1378.194879155
Atomization energy at 298.15 K (kcal/mol): -1386.181186198
Atomization enthalpy at 298.15 K (kcal/mol): -1393.8857417
Atomization free energy at 298.15 K (kcal/mol): -1283.95243999