Molecule SMILES: CCC1(C)CN1CC=O
Rotational constants A, B, C (GHz): 3.35932, 0.79587, 0.7218
Dipole moment mu (Debye): 3.1251
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1647.1925
Zero-point vibrational energy (Hartree): 0.190745
Internal energy at 0 K (Hartree): -404.332443
Internal energy at 298.15 K (Hartree): -404.321836
Enthalpy at 298.15 K (Hartree): -404.320892
Free energy at 298.15 K (Hartree): -404.368918
Heat capacity at 298.15 K (cal/mol K): 37.955
Atomization energy at 0 K (kcal/mol): -2041.3181524501
Atomization energy at 298.15 K (kcal/mol): -2054.2147174181
Atomization enthalpy at 298.15 K (kcal/mol): -2066.662613451
Atomization free energy at 298.15 K (kcal/mol): -1894.5870954711