Molecule SMILES: NC(=O)C1C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.16285, 1.41218, 1.21635
Dipole moment mu (Debye): 6.0694
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1026.1386
Zero-point vibrational energy (Hartree): 0.112261
Internal energy at 0 K (Hartree): -453.952603
Internal energy at 298.15 K (Hartree): -453.944529
Enthalpy at 298.15 K (Hartree): -453.943585
Free energy at 298.15 K (Hartree): -453.985584
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1518.7129695251
Atomization energy at 298.15 K (kcal/mol): -1526.9778905641
Atomization enthalpy at 298.15 K (kcal/mol): -1535.274814562
Atomization free energy at 298.15 K (kcal/mol): -1416.023631711