Molecule SMILES: N=COC(=O)C#N
Rotational constants A, B, C (GHz): 7.44813, 1.57744, 1.30174
Dipole moment mu (Debye): 3.5985
Isotropic polarizability alpha (Bohr^3): 48.87
HOMO energy (Hartree): -0.3116
LUMO energy (Hartree): -0.0961
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 814.4597
Zero-point vibrational energy (Hartree): 0.054026
Internal energy at 0 K (Hartree): -375.393636
Internal energy at 298.15 K (Hartree): -375.386992
Enthalpy at 298.15 K (Hartree): -375.386048
Free energy at 298.15 K (Hartree): -375.424914
Heat capacity at 298.15 K (cal/mol K): 21.441
Atomization energy at 0 K (kcal/mol): -976.337488046
Atomization energy at 298.15 K (kcal/mol): -980.167175473
Atomization enthalpy at 298.15 K (kcal/mol): -984.907378459
Atomization free energy at 298.15 K (kcal/mol): -917.575662759