Molecule SMILES: CC(=O)NC(C)(C)C
Rotational constants A, B, C (GHz): 3.29054, 1.35765, 1.23083
Dipole moment mu (Debye): 3.3972
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1127.2944
Zero-point vibrational energy (Hartree): 0.185658
Internal energy at 0 K (Hartree): -366.315355
Internal energy at 298.15 K (Hartree): -366.305021
Enthalpy at 298.15 K (Hartree): -366.304077
Free energy at 298.15 K (Hartree): -366.351217
Heat capacity at 298.15 K (cal/mol K): 37.342
Atomization energy at 0 K (kcal/mol): -1934.443329606
Atomization energy at 298.15 K (kcal/mol): -1946.622024278
Atomization enthalpy at 298.15 K (kcal/mol): -1958.477551815
Atomization free energy at 298.15 K (kcal/mol): -1796.454728015