Molecule SMILES: NC(COC=O)CC#N
Rotational constants A, B, C (GHz): 5.14447, 0.67269, 0.62314
Dipole moment mu (Debye): 4.2995
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1686.6679
Zero-point vibrational energy (Hartree): 0.134948
Internal energy at 0 K (Hartree): -455.170689
Internal energy at 298.15 K (Hartree): -455.160989
Enthalpy at 298.15 K (Hartree): -455.160045
Free energy at 298.15 K (Hartree): -455.206269
Heat capacity at 298.15 K (cal/mol K): 33.625
Atomization energy at 0 K (kcal/mol): -1655.221277385
Atomization energy at 298.15 K (kcal/mol): -1664.242974278
Atomization enthalpy at 298.15 K (kcal/mol): -1673.725890286
Atomization free energy at 298.15 K (kcal/mol): -1540.79187369