Molecule SMILES: NC(=N)C(=O)COC=N
Rotational constants A, B, C (GHz): 2.64008, 1.06128, 0.9006
Dipole moment mu (Debye): 3.0828
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1310.9016
Zero-point vibrational energy (Hartree): 0.123538
Internal energy at 0 K (Hartree): -471.210346
Internal energy at 298.15 K (Hartree): -471.200976
Enthalpy at 298.15 K (Hartree): -471.200032
Free energy at 298.15 K (Hartree): -471.246072
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1531.502230454
Atomization energy at 298.15 K (kcal/mol): -1539.841825064
Atomization enthalpy at 298.15 K (kcal/mol): -1548.731745067
Atomization free energy at 298.15 K (kcal/mol): -1423.54181704