Molecule SMILES: CCN1C(=N)CNC1=O
Rotational constants A, B, C (GHz): 2.09567, 1.79512, 1.05139
Dipole moment mu (Debye): 3.2073
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1145.0557
Zero-point vibrational energy (Hartree): 0.149476
Internal energy at 0 K (Hartree): -435.339329
Internal energy at 298.15 K (Hartree): -435.33052
Enthalpy at 298.15 K (Hartree): -435.329575
Free energy at 298.15 K (Hartree): -435.373343
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1748.77345665
Atomization energy at 298.15 K (kcal/mol): -1759.242816806
Atomization enthalpy at 298.15 K (kcal/mol): -1769.31810131
Atomization free energy at 298.15 K (kcal/mol): -1626.623809728