Molecule SMILES: CCN(C=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.09147, 1.28641, 1.01826
Dipole moment mu (Debye): 3.9974
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1341.402
Zero-point vibrational energy (Hartree): 0.215158
Internal energy at 0 K (Hartree): -405.58266
Internal energy at 298.15 K (Hartree): -405.571708
Enthalpy at 298.15 K (Hartree): -405.570764
Free energy at 298.15 K (Hartree): -405.618106
Heat capacity at 298.15 K (cal/mol K): 41.119
Atomization energy at 0 K (kcal/mol): -2197.988951989
Atomization energy at 298.15 K (kcal/mol): -2212.44613184
Atomization enthalpy at 298.15 K (kcal/mol): -2226.080019883
Atomization free energy at 298.15 K (kcal/mol): -2037.241226477