Molecule SMILES: CCN1C(C)CCC1=O
Rotational constants A, B, C (GHz): 2.05968, 1.62005, 1.04787
Dipole moment mu (Debye): 3.6624
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1235.1419
Zero-point vibrational energy (Hartree): 0.194935
Internal energy at 0 K (Hartree): -404.411325
Internal energy at 298.15 K (Hartree): -404.401728
Enthalpy at 298.15 K (Hartree): -404.400784
Free energy at 298.15 K (Hartree): -404.44598
Heat capacity at 298.15 K (cal/mol K): 35.543
Atomization energy at 0 K (kcal/mol): -2090.817317388
Atomization energy at 298.15 K (kcal/mol): -2104.3476664461
Atomization enthalpy at 298.15 K (kcal/mol): -2116.795562479
Atomization free energy at 298.15 K (kcal/mol): -1942.9441940291