Molecule SMILES: CC1CCC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.74426, 1.36952, 0.95865
Dipole moment mu (Debye): 6.1852
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1211.9119
Zero-point vibrational energy (Hartree): 0.148415
Internal energy at 0 K (Hartree): -439.147835
Internal energy at 298.15 K (Hartree): -439.139339
Enthalpy at 298.15 K (Hartree): -439.138395
Free energy at 298.15 K (Hartree): -439.181315
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1789.4843580431
Atomization energy at 298.15 K (kcal/mol): -1800.1507560251
Atomization enthalpy at 298.15 K (kcal/mol): -1810.2266680381
Atomization free energy at 298.15 K (kcal/mol): -1667.359811481