Molecule SMILES: NC(C#N)C1CC(=O)O1
Rotational constants A, B, C (GHz): 2.67781, 1.27732, 1.07124
Dipole moment mu (Debye): 5.853
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1130.6261
Zero-point vibrational energy (Hartree): 0.112738
Internal energy at 0 K (Hartree): -453.969913
Internal energy at 298.15 K (Hartree): -453.961494
Enthalpy at 298.15 K (Hartree): -453.96055
Free energy at 298.15 K (Hartree): -454.003558
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1529.5751503151
Atomization energy at 298.15 K (kcal/mol): -1537.6235807491
Atomization enthalpy at 298.15 K (kcal/mol): -1545.920504747
Atomization free energy at 298.15 K (kcal/mol): -1427.302478477