Molecule SMILES: CN(C)C(=O)NCCO
Rotational constants A, B, C (GHz): 2.88981, 0.90175, 0.78879
Dipole moment mu (Debye): 2.9218
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1544.3512
Zero-point vibrational energy (Hartree): 0.181251
Internal energy at 0 K (Hartree): -457.571255
Internal energy at 298.15 K (Hartree): -457.560081
Enthalpy at 298.15 K (Hartree): -457.559137
Free energy at 298.15 K (Hartree): -457.60888
Heat capacity at 298.15 K (cal/mol K): 38.298
Atomization energy at 0 K (kcal/mol): -1905.894807651
Atomization energy at 298.15 K (kcal/mol): -1917.545767254
Atomization enthalpy at 298.15 K (kcal/mol): -1929.400667282
Atomization free energy at 298.15 K (kcal/mol): -1766.006736317