Molecule SMILES: CCC1CC(C)C(=O)N1
Rotational constants A, B, C (GHz): 3.11201, 1.02557, 0.82262
Dipole moment mu (Debye): 3.8417
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1469.8085
Zero-point vibrational energy (Hartree): 0.194833
Internal energy at 0 K (Hartree): -404.41553
Internal energy at 298.15 K (Hartree): -404.40588
Enthalpy at 298.15 K (Hartree): -404.404936
Free energy at 298.15 K (Hartree): -404.450196
Heat capacity at 298.15 K (cal/mol K): 36
Atomization energy at 0 K (kcal/mol): -2093.4559927331
Atomization energy at 298.15 K (kcal/mol): -2106.9530838141
Atomization enthalpy at 298.15 K (kcal/mol): -2119.400979847
Atomization free energy at 298.15 K (kcal/mol): -1945.5897719731