Molecule SMILES: NC(=O)N1C2CC(=O)C12
Rotational constants A, B, C (GHz): 4.11065, 1.08578, 0.91727
Dipole moment mu (Debye): 1.2145
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1210.5284
Zero-point vibrational energy (Hartree): 0.111846
Internal energy at 0 K (Hartree): -453.94736
Internal energy at 298.15 K (Hartree): -453.939262
Enthalpy at 298.15 K (Hartree): -453.938318
Free energy at 298.15 K (Hartree): -453.980824
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1515.422939838
Atomization energy at 298.15 K (kcal/mol): -1523.672800661
Atomization enthalpy at 298.15 K (kcal/mol): -1531.969724659
Atomization free energy at 298.15 K (kcal/mol): -1413.036688871