Molecule SMILES: CC(C)C(C)(C)NC=O
Rotational constants A, B, C (GHz): 2.72062, 1.06987, 0.9562
Dipole moment mu (Debye): 3.7031
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1383.7104
Zero-point vibrational energy (Hartree): 0.215082
Internal energy at 0 K (Hartree): -405.588312
Internal energy at 298.15 K (Hartree): -405.577249
Enthalpy at 298.15 K (Hartree): -405.576304
Free energy at 298.15 K (Hartree): -405.623552
Heat capacity at 298.15 K (cal/mol K): 41.656
Atomization energy at 0 K (kcal/mol): -2201.535632857
Atomization energy at 298.15 K (kcal/mol): -2215.9231592091
Atomization enthalpy at 298.15 K (kcal/mol): -2229.556419743
Atomization free energy at 298.15 K (kcal/mol): -2040.6586404911