Molecule SMILES: CN(CCCO)C(=O)N
Rotational constants A, B, C (GHz): 3.23138, 0.73526, 0.64767
Dipole moment mu (Debye): 3.4959
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1751.3114
Zero-point vibrational energy (Hartree): 0.181687
Internal energy at 0 K (Hartree): -457.573664
Internal energy at 298.15 K (Hartree): -457.562609
Enthalpy at 298.15 K (Hartree): -457.561665
Free energy at 298.15 K (Hartree): -457.611187
Heat capacity at 298.15 K (cal/mol K): 38.46
Atomization energy at 0 K (kcal/mol): -1907.4064768321
Atomization energy at 298.15 K (kcal/mol): -1919.132110006
Atomization enthalpy at 298.15 K (kcal/mol): -1930.987010034
Atomization free energy at 298.15 K (kcal/mol): -1767.45439958