Molecule SMILES: CCN(C)C(=O)C
Rotational constants A, B, C (GHz): 3.73261, 2.12277, 1.52532
Dipole moment mu (Debye): 3.4689
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 865.2535
Zero-point vibrational energy (Hartree): 0.158517
Internal energy at 0 K (Hartree): -327.013853
Internal energy at 298.15 K (Hartree): -327.004948
Enthalpy at 298.15 K (Hartree): -327.004004
Free energy at 298.15 K (Hartree): -327.047524
Heat capacity at 298.15 K (cal/mol K): 30.639
Atomization energy at 0 K (kcal/mol): -1649.43878195
Atomization energy at 298.15 K (kcal/mol): -1659.847901242
Atomization enthalpy at 298.15 K (kcal/mol): -1669.925068273
Atomization free energy at 298.15 K (kcal/mol): -1532.573388317