Molecule SMILES: CN=CN1CC(O)C1=O
Rotational constants A, B, C (GHz): 4.04361, 0.90102, 0.77387
Dipole moment mu (Debye): 3.383
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1468.3017
Zero-point vibrational energy (Hartree): 0.13428
Internal energy at 0 K (Hartree): -455.151746
Internal energy at 298.15 K (Hartree): -455.142284
Enthalpy at 298.15 K (Hartree): -455.14134
Free energy at 298.15 K (Hartree): -455.186763
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -1643.334374398
Atomization energy at 298.15 K (kcal/mol): -1652.505418433
Atomization enthalpy at 298.15 K (kcal/mol): -1661.988334441
Atomization free energy at 298.15 K (kcal/mol): -1528.551683136