Molecule SMILES: CC(C)(C)N(C)C=O
Rotational constants A, B, C (GHz): 2.98533, 1.49687, 1.29055
Dipole moment mu (Debye): 4.0812
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1070.9686
Zero-point vibrational energy (Hartree): 0.186735
Internal energy at 0 K (Hartree): -366.29295
Internal energy at 298.15 K (Hartree): -366.283191
Enthalpy at 298.15 K (Hartree): -366.282247
Free energy at 298.15 K (Hartree): -366.327163
Heat capacity at 298.15 K (cal/mol K): 36.118
Atomization energy at 0 K (kcal/mol): -1920.383990461
Atomization energy at 298.15 K (kcal/mol): -1932.923502808
Atomization enthalpy at 298.15 K (kcal/mol): -1944.779030345
Atomization free energy at 298.15 K (kcal/mol): -1781.360626529