Molecule SMILES: CN1CC(=N)N(C)C1=O
Rotational constants A, B, C (GHz): 2.54437, 1.61834, 1.00803
Dipole moment mu (Debye): 0.742
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1162.6612
Zero-point vibrational energy (Hartree): 0.148505
Internal energy at 0 K (Hartree): -435.335108
Internal energy at 298.15 K (Hartree): -435.325849
Enthalpy at 298.15 K (Hartree): -435.324904
Free energy at 298.15 K (Hartree): -435.369505
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1746.124741161
Atomization energy at 298.15 K (kcal/mol): -1756.311722267
Atomization enthalpy at 298.15 K (kcal/mol): -1766.387006771
Atomization free energy at 298.15 K (kcal/mol): -1624.215430186