Molecule SMILES: CCC1NC11CC(=O)C1
Rotational constants A, B, C (GHz): 4.58355, 0.82345, 0.77343
Dipole moment mu (Debye): 2.6727
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1525.816
Zero-point vibrational energy (Hartree): 0.1691
Internal energy at 0 K (Hartree): -403.135514
Internal energy at 298.15 K (Hartree): -403.126287
Enthalpy at 298.15 K (Hartree): -403.125343
Free energy at 298.15 K (Hartree): -403.170265
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1918.086052503
Atomization energy at 298.15 K (kcal/mol): -1930.0714744031
Atomization enthalpy at 298.15 K (kcal/mol): -1941.333378426
Atomization free energy at 298.15 K (kcal/mol): -1783.64413178