Molecule SMILES: C1C(CO1)C(=O)NC=N
Rotational constants A, B, C (GHz): 5.37386, 0.75837, 0.73484
Dipole moment mu (Debye): 1.9637
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1536.2829
Zero-point vibrational energy (Hartree): 0.136718
Internal energy at 0 K (Hartree): -455.15353
Internal energy at 298.15 K (Hartree): -455.144702
Enthalpy at 298.15 K (Hartree): -455.143757
Free energy at 298.15 K (Hartree): -455.189279
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1644.453850454
Atomization energy at 298.15 K (kcal/mol): -1654.022735195
Atomization enthalpy at 298.15 K (kcal/mol): -1663.505023694
Atomization free energy at 298.15 K (kcal/mol): -1530.13049578