Molecule SMILES: CCCN(CC)C(=O)N
Rotational constants A, B, C (GHz): 2.11597, 1.05959, 0.7794
Dipole moment mu (Debye): 3.6584
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1573.9789
Zero-point vibrational energy (Hartree): 0.20503
Internal energy at 0 K (Hartree): -421.654917
Internal energy at 298.15 K (Hartree): -421.64378
Enthalpy at 298.15 K (Hartree): -421.642836
Free energy at 298.15 K (Hartree): -421.692056
Heat capacity at 298.15 K (cal/mol K): 39.903
Atomization energy at 0 K (kcal/mol): -2094.7266984581
Atomization energy at 298.15 K (kcal/mol): -2108.1786088911
Atomization enthalpy at 298.15 K (kcal/mol): -2121.219500929
Atomization free energy at 298.15 K (kcal/mol): -1941.41871965