Molecule SMILES: CC(C)(C)CCNC=O
Rotational constants A, B, C (GHz): 3.15947, 0.7139, 0.68505
Dipole moment mu (Debye): 3.6505
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1785.6151
Zero-point vibrational energy (Hartree): 0.215341
Internal energy at 0 K (Hartree): -405.589383
Internal energy at 298.15 K (Hartree): -405.578122
Enthalpy at 298.15 K (Hartree): -405.577178
Free energy at 298.15 K (Hartree): -405.62692
Heat capacity at 298.15 K (cal/mol K): 40.878
Atomization energy at 0 K (kcal/mol): -2202.2076949961
Atomization energy at 298.15 K (kcal/mol): -2216.4709745661
Atomization enthalpy at 298.15 K (kcal/mol): -2230.104862609
Atomization free energy at 298.15 K (kcal/mol): -2042.7720908031