Molecule SMILES: CC(C)(C)C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.3335, 1.26755, 1.02382
Dipole moment mu (Debye): 3.229
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1336.4225
Zero-point vibrational energy (Hartree): 0.214292
Internal energy at 0 K (Hartree): -405.580046
Internal energy at 298.15 K (Hartree): -405.568324
Enthalpy at 298.15 K (Hartree): -405.56738
Free energy at 298.15 K (Hartree): -405.617252
Heat capacity at 298.15 K (cal/mol K): 41.98
Atomization energy at 0 K (kcal/mol): -2196.348643463
Atomization energy at 298.15 K (kcal/mol): -2210.3226413841
Atomization enthalpy at 298.15 K (kcal/mol): -2223.956529427
Atomization free energy at 298.15 K (kcal/mol): -2036.705333791