Molecule SMILES: CC1(O)C(N)C1(O)C#N
Rotational constants A, B, C (GHz): 2.15005, 1.49443, 1.21058
Dipole moment mu (Debye): 5.3799
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1099.6373
Zero-point vibrational energy (Hartree): 0.133631
Internal energy at 0 K (Hartree): -455.129461
Internal energy at 298.15 K (Hartree): -455.119715
Enthalpy at 298.15 K (Hartree): -455.118771
Free energy at 298.15 K (Hartree): -455.163334
Heat capacity at 298.15 K (cal/mol K): 36.17
Atomization energy at 0 K (kcal/mol): -1629.350336333
Atomization energy at 298.15 K (kcal/mol): -1638.3431678121
Atomization enthalpy at 298.15 K (kcal/mol): -1647.82608382
Atomization free energy at 298.15 K (kcal/mol): -1513.849774775