Molecule SMILES: CN=C1CN=C(N)CO1
Rotational constants A, B, C (GHz): 4.13973, 1.06142, 0.90038
Dipole moment mu (Debye): 3.9362
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1303.0374
Zero-point vibrational energy (Hartree): 0.148389
Internal energy at 0 K (Hartree): -435.282718
Internal energy at 298.15 K (Hartree): -435.273737
Enthalpy at 298.15 K (Hartree): -435.272792
Free energy at 298.15 K (Hartree): -435.317168
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1713.249544651
Atomization energy at 298.15 K (kcal/mol): -1723.610973259
Atomization enthalpy at 298.15 K (kcal/mol): -1733.686257763
Atomization free energy at 298.15 K (kcal/mol): -1591.373491653