Molecule SMILES: CC1CC(=O)CC(=O)N1
Rotational constants A, B, C (GHz): 1.87546, 1.71111, 0.94584
Dipole moment mu (Debye): 4.5697
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1220.0491
Zero-point vibrational energy (Hartree): 0.147584
Internal energy at 0 K (Hartree): -439.157595
Internal energy at 298.15 K (Hartree): -439.148934
Enthalpy at 298.15 K (Hartree): -439.14799
Free energy at 298.15 K (Hartree): -439.191475
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1795.6088458831
Atomization energy at 298.15 K (kcal/mol): -1806.17170488
Atomization enthalpy at 298.15 K (kcal/mol): -1816.247616893
Atomization free energy at 298.15 K (kcal/mol): -1673.7353029211