Molecule SMILES: CCC1CC(C)NC1=O
Rotational constants A, B, C (GHz): 2.45221, 1.2559, 1.00895
Dipole moment mu (Debye): 3.6963
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1304.7567
Zero-point vibrational energy (Hartree): 0.19508
Internal energy at 0 K (Hartree): -404.412585
Internal energy at 298.15 K (Hartree): -404.40297
Enthalpy at 298.15 K (Hartree): -404.402026
Free energy at 298.15 K (Hartree): -404.44744
Heat capacity at 298.15 K (cal/mol K): 35.852
Atomization energy at 0 K (kcal/mol): -2091.607978728
Atomization energy at 298.15 K (kcal/mol): -2105.1270326241
Atomization enthalpy at 298.15 K (kcal/mol): -2117.574928657
Atomization free energy at 298.15 K (kcal/mol): -1943.8603571691