Molecule SMILES: CC(C)CCNC=O
Rotational constants A, B, C (GHz): 4.4899, 0.8364, 0.75857
Dipole moment mu (Debye): 3.695
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1540.303
Zero-point vibrational energy (Hartree): 0.1876
Internal energy at 0 K (Hartree): -366.301438
Internal energy at 298.15 K (Hartree): -366.291457
Enthalpy at 298.15 K (Hartree): -366.290513
Free energy at 298.15 K (Hartree): -366.337516
Heat capacity at 298.15 K (cal/mol K): 35.037
Atomization energy at 0 K (kcal/mol): -1925.7102868531
Atomization energy at 298.15 K (kcal/mol): -1938.110492202
Atomization enthalpy at 298.15 K (kcal/mol): -1949.966019739
Atomization free energy at 298.15 K (kcal/mol): -1787.8572272061