Molecule SMILES: CCC(C)N1CC1C=O
Rotational constants A, B, C (GHz): 2.92548, 0.98343, 0.81297
Dipole moment mu (Debye): 2.9525
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1475.7751
Zero-point vibrational energy (Hartree): 0.191553
Internal energy at 0 K (Hartree): -404.332978
Internal energy at 298.15 K (Hartree): -404.322711
Enthalpy at 298.15 K (Hartree): -404.321767
Free energy at 298.15 K (Hartree): -404.368465
Heat capacity at 298.15 K (cal/mol K): 37.431
Atomization energy at 0 K (kcal/mol): -2041.6538697651
Atomization energy at 298.15 K (kcal/mol): -2054.7637877931
Atomization enthalpy at 298.15 K (kcal/mol): -2067.211683826
Atomization free energy at 298.15 K (kcal/mol): -1894.3028338941