Molecule SMILES: CCC1CN1CC(C)=O
Rotational constants A, B, C (GHz): 4.01045, 0.73199, 0.67759
Dipole moment mu (Debye): 2.8972
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1745.8869
Zero-point vibrational energy (Hartree): 0.191176
Internal energy at 0 K (Hartree): -404.340166
Internal energy at 298.15 K (Hartree): -404.329506
Enthalpy at 298.15 K (Hartree): -404.328562
Free energy at 298.15 K (Hartree): -404.37748
Heat capacity at 298.15 K (cal/mol K): 37.624
Atomization energy at 0 K (kcal/mol): -2046.164404457
Atomization energy at 298.15 K (kcal/mol): -2059.027711448
Atomization enthalpy at 298.15 K (kcal/mol): -2071.475607481
Atomization free energy at 298.15 K (kcal/mol): -1899.959827529