Molecule SMILES: CC1OC(=O)CN=C1N
Rotational constants A, B, C (GHz): 2.80718, 1.41348, 1.09832
Dipole moment mu (Debye): 5.5276
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1113.6346
Zero-point vibrational energy (Hartree): 0.136312
Internal energy at 0 K (Hartree): -455.194998
Internal energy at 298.15 K (Hartree): -455.186332
Enthalpy at 298.15 K (Hartree): -455.185388
Free energy at 298.15 K (Hartree): -455.228505
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1670.4753936661
Atomization energy at 298.15 K (kcal/mol): -1680.145934865
Atomization enthalpy at 298.15 K (kcal/mol): -1689.628850873
Atomization free energy at 298.15 K (kcal/mol): -1554.745163814