Molecule SMILES: CCCN(C)C(=O)N
Rotational constants A, B, C (GHz): 3.60798, 1.20294, 0.96948
Dipole moment mu (Debye): 3.5231
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1255.5465
Zero-point vibrational energy (Hartree): 0.176609
Internal energy at 0 K (Hartree): -382.365082
Internal energy at 298.15 K (Hartree): -382.355146
Enthalpy at 298.15 K (Hartree): -382.354202
Free energy at 298.15 K (Hartree): -382.400395
Heat capacity at 298.15 K (cal/mol K): 34.906
Atomization energy at 0 K (kcal/mol): -1817.043298305
Atomization energy at 298.15 K (kcal/mol): -1828.582561306
Atomization enthalpy at 298.15 K (kcal/mol): -1839.845092838
Atomization free energy at 298.15 K (kcal/mol): -1685.08756824