Molecule SMILES: NC1=NC2COC1C2=O
Rotational constants A, B, C (GHz): 2.56973, 1.74002, 1.51375
Dipole moment mu (Debye): 3.0993
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 921.5233
Zero-point vibrational energy (Hartree): 0.114819
Internal energy at 0 K (Hartree): -453.954917
Internal energy at 298.15 K (Hartree): -453.947858
Enthalpy at 298.15 K (Hartree): -453.946914
Free energy at 298.15 K (Hartree): -453.986205
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1520.165025351
Atomization energy at 298.15 K (kcal/mol): -1529.066868025
Atomization enthalpy at 298.15 K (kcal/mol): -1537.363792023
Atomization free energy at 298.15 K (kcal/mol): -1416.4133148