Molecule SMILES: NC1=NCC(OC=O)O1
Rotational constants A, B, C (GHz): 3.77274, 0.99134, 0.85808
Dipole moment mu (Debye): 2.8965
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1298.55
Zero-point vibrational energy (Hartree): 0.113069
Internal energy at 0 K (Hartree): -491.128718
Internal energy at 298.15 K (Hartree): -491.120496
Enthalpy at 298.15 K (Hartree): -491.119552
Free energy at 298.15 K (Hartree): -491.162526
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1492.550864297
Atomization energy at 298.15 K (kcal/mol): -1500.722286495
Atomization enthalpy at 298.15 K (kcal/mol): -1509.019210493
Atomization free energy at 298.15 K (kcal/mol): -1390.124452754