Molecule SMILES: N=COC(=O)CCC#N
Rotational constants A, B, C (GHz): 6.52457, 0.61167, 0.56308
Dipole moment mu (Debye): 3.6533
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1821.8705
Zero-point vibrational energy (Hartree): 0.110905
Internal energy at 0 K (Hartree): -453.993612
Internal energy at 298.15 K (Hartree): -453.98421
Enthalpy at 298.15 K (Hartree): -453.983266
Free energy at 298.15 K (Hartree): -454.029639
Heat capacity at 298.15 K (cal/mol K): 31.246
Atomization energy at 0 K (kcal/mol): -1544.446486106
Atomization energy at 298.15 K (kcal/mol): -1551.878075193
Atomization enthalpy at 298.15 K (kcal/mol): -1560.174999191
Atomization free energy at 298.15 K (kcal/mol): -1443.668540706