Molecule SMILES: CCN(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.37838, 1.48223, 1.1348
Dipole moment mu (Debye): 2.661
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1064.636
Zero-point vibrational energy (Hartree): 0.140119
Internal energy at 0 K (Hartree): -401.030529
Internal energy at 298.15 K (Hartree): -401.021201
Enthalpy at 298.15 K (Hartree): -401.020257
Free energy at 298.15 K (Hartree): -401.065417
Heat capacity at 298.15 K (cal/mol K): 31.58
Atomization energy at 0 K (kcal/mol): -1619.721838237
Atomization energy at 298.15 K (kcal/mol): -1628.9769684781
Atomization enthalpy at 298.15 K (kcal/mol): -1638.460511995
Atomization free energy at 298.15 K (kcal/mol): -1507.607942752