Molecule SMILES: CCC1(CC1)C(=O)NC
Rotational constants A, B, C (GHz): 2.12921, 1.35259, 0.95605
Dipole moment mu (Debye): 3.3627
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1338.626
Zero-point vibrational energy (Hartree): 0.193181
Internal energy at 0 K (Hartree): -404.378656
Internal energy at 298.15 K (Hartree): -404.36818
Enthalpy at 298.15 K (Hartree): -404.367236
Free energy at 298.15 K (Hartree): -404.414711
Heat capacity at 298.15 K (cal/mol K): 37.933
Atomization energy at 0 K (kcal/mol): -2070.317225867
Atomization energy at 298.15 K (kcal/mol): -2083.2959945141
Atomization enthalpy at 298.15 K (kcal/mol): -2095.743890547
Atomization free energy at 298.15 K (kcal/mol): -1923.3226151081