Molecule SMILES: CCN(C)C(=O)N
Rotational constants A, B, C (GHz): 3.85102, 2.16158, 1.53733
Dipole moment mu (Debye): 3.5809
Isotropic polarizability alpha (Bohr^3): 61.53
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 835.258
Zero-point vibrational energy (Hartree): 0.148116
Internal energy at 0 K (Hartree): -343.07653
Internal energy at 298.15 K (Hartree): -343.067896
Enthalpy at 298.15 K (Hartree): -343.066952
Free energy at 298.15 K (Hartree): -343.109942
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1540.164992199
Atomization energy at 298.15 K (kcal/mol): -1549.8549861771
Atomization enthalpy at 298.15 K (kcal/mol): -1559.339157203
Atomization free energy at 298.15 K (kcal/mol): -1429.514447702