Molecule SMILES: CCN(CC)C(=O)N
Rotational constants A, B, C (GHz): 2.13257, 1.94499, 1.15218
Dipole moment mu (Debye): 3.6309
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1107.4808
Zero-point vibrational energy (Hartree): 0.176802
Internal energy at 0 K (Hartree): -382.366925
Internal energy at 298.15 K (Hartree): -382.357237
Enthalpy at 298.15 K (Hartree): -382.356293
Free energy at 298.15 K (Hartree): -382.401553
Heat capacity at 298.15 K (cal/mol K): 34.89
Atomization energy at 0 K (kcal/mol): -1818.199797392
Atomization energy at 298.15 K (kcal/mol): -1829.894682625
Atomization enthalpy at 298.15 K (kcal/mol): -1841.157214157
Atomization free energy at 298.15 K (kcal/mol): -1685.814223662