Molecule SMILES: CCC1(C)C(C)N1C=O
Rotational constants A, B, C (GHz): 2.07719, 1.25789, 1.0896
Dipole moment mu (Debye): 3.8351
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1296.5215
Zero-point vibrational energy (Hartree): 0.191306
Internal energy at 0 K (Hartree): -404.359341
Internal energy at 298.15 K (Hartree): -404.348659
Enthalpy at 298.15 K (Hartree): -404.347715
Free energy at 298.15 K (Hartree): -404.394826
Heat capacity at 298.15 K (cal/mol K): 38.495
Atomization energy at 0 K (kcal/mol): -2058.196889532
Atomization energy at 298.15 K (kcal/mol): -2071.0463913251
Atomization enthalpy at 298.15 K (kcal/mol): -2083.494287358
Atomization free energy at 298.15 K (kcal/mol): -1910.8445986431