Molecule SMILES: NC(=O)CC1CC(=O)N1
Rotational constants A, B, C (GHz): 4.59091, 0.84959, 0.76527
Dipole moment mu (Debye): 6.4131
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1442.3935
Zero-point vibrational energy (Hartree): 0.135637
Internal energy at 0 K (Hartree): -455.206256
Internal energy at 298.15 K (Hartree): -455.197096
Enthalpy at 298.15 K (Hartree): -455.196152
Free energy at 298.15 K (Hartree): -455.241424
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1677.5398899881
Atomization energy at 298.15 K (kcal/mol): -1686.9004417411
Atomization enthalpy at 298.15 K (kcal/mol): -1696.383357749
Atomization free energy at 298.15 K (kcal/mol): -1562.8519525851