Molecule SMILES: C1CN1C2CN(C2)C=O
Rotational constants A, B, C (GHz): 5.58719, 0.80045, 0.73844
Dipole moment mu (Debye): 4.9986
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1524.2886
Zero-point vibrational energy (Hartree): 0.159312
Internal energy at 0 K (Hartree): -419.178563
Internal energy at 298.15 K (Hartree): -419.16971
Enthalpy at 298.15 K (Hartree): -419.168766
Free energy at 298.15 K (Hartree): -419.214059
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1796.4955161
Atomization energy at 298.15 K (kcal/mol): -1807.826446113
Atomization enthalpy at 298.15 K (kcal/mol): -1818.495354131
Atomization free energy at 298.15 K (kcal/mol): -1668.8984635491