Molecule SMILES: CCN1CC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.74089, 1.27685, 0.92358
Dipole moment mu (Debye): 1.0587
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1266.684
Zero-point vibrational energy (Hartree): 0.149006
Internal energy at 0 K (Hartree): -435.336509
Internal energy at 298.15 K (Hartree): -435.327568
Enthalpy at 298.15 K (Hartree): -435.326624
Free energy at 298.15 K (Hartree): -435.371129
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1747.00388127
Atomization energy at 298.15 K (kcal/mol): -1757.390410238
Atomization enthalpy at 298.15 K (kcal/mol): -1767.466322251
Atomization free energy at 298.15 K (kcal/mol): -1625.234504802