Molecule SMILES: CC1NC11CCC(=O)C1
Rotational constants A, B, C (GHz): 3.98516, 1.0261, 0.92747
Dipole moment mu (Debye): 2.47
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1313.0997
Zero-point vibrational energy (Hartree): 0.170792
Internal energy at 0 K (Hartree): -403.164112
Internal energy at 298.15 K (Hartree): -403.155379
Enthalpy at 298.15 K (Hartree): -403.154435
Free energy at 298.15 K (Hartree): -403.197756
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1936.031554885
Atomization energy at 298.15 K (kcal/mol): -1948.326966231
Atomization enthalpy at 298.15 K (kcal/mol): -1959.588870254
Atomization free energy at 298.15 K (kcal/mol): -1800.8949816991