Molecule SMILES: N=C1OC(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.26871, 1.51822, 0.99573
Dipole moment mu (Debye): 3.7058
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1113.2593
Zero-point vibrational energy (Hartree): 0.087737
Internal energy at 0 K (Hartree): -452.747303
Internal energy at 298.15 K (Hartree): -452.739105
Enthalpy at 298.15 K (Hartree): -452.738161
Free energy at 298.15 K (Hartree): -452.781269
Heat capacity at 298.15 K (cal/mol K): 28.274
Atomization energy at 0 K (kcal/mol): -1390.227991739
Atomization energy at 298.15 K (kcal/mol): -1396.637996174
Atomization enthalpy at 298.15 K (kcal/mol): -1403.748928162
Atomization free energy at 298.15 K (kcal/mol): -1301.527712062