Molecule SMILES: CCC1(C)CC(=O)N1
Rotational constants A, B, C (GHz): 3.76395, 1.36236, 1.2427
Dipole moment mu (Debye): 4.0187
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1063.229
Zero-point vibrational energy (Hartree): 0.164274
Internal energy at 0 K (Hartree): -365.099941
Internal energy at 298.15 K (Hartree): -365.091185
Enthalpy at 298.15 K (Hartree): -365.09024
Free energy at 298.15 K (Hartree): -365.13318
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1799.6117257941
Atomization energy at 298.15 K (kcal/mol): -1811.0035241801
Atomization enthalpy at 298.15 K (kcal/mol): -1821.672432198
Atomization free energy at 298.15 K (kcal/mol): -1673.3481298681