Molecule SMILES: N=C(OC(=O)C=O)C#N
Rotational constants A, B, C (GHz): 4.0584, 0.88719, 0.79742
Dipole moment mu (Debye): 2.0649
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): -0.1156
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1332.5929
Zero-point vibrational energy (Hartree): 0.062619
Internal energy at 0 K (Hartree): -488.699497
Internal energy at 298.15 K (Hartree): -488.690829
Enthalpy at 298.15 K (Hartree): -488.689885
Free energy at 298.15 K (Hartree): -488.734798
Heat capacity at 298.15 K (cal/mol K): 28.261
Atomization energy at 0 K (kcal/mol): -1223.8960636361
Atomization energy at 298.15 K (kcal/mol): -1228.233405844
Atomization enthalpy at 298.15 K (kcal/mol): -1234.158345822
Atomization free energy at 298.15 K (kcal/mol): -1149.148446574