Molecule SMILES: CC(C)C1(C)CNC1=O
Rotational constants A, B, C (GHz): 2.03894, 1.41897, 1.38361
Dipole moment mu (Debye): 3.3585
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1156.2659
Zero-point vibrational energy (Hartree): 0.193143
Internal energy at 0 K (Hartree): -404.382847
Internal energy at 298.15 K (Hartree): -404.372775
Enthalpy at 298.15 K (Hartree): -404.371831
Free energy at 298.15 K (Hartree): -404.417388
Heat capacity at 298.15 K (cal/mol K): 37.73
Atomization energy at 0 K (kcal/mol): -2072.9471160861
Atomization energy at 298.15 K (kcal/mol): -2086.1793983691
Atomization enthalpy at 298.15 K (kcal/mol): -2098.627294402
Atomization free energy at 298.15 K (kcal/mol): -1925.0024567011