Molecule SMILES: NC(=O)C12CC1NC2=O
Rotational constants A, B, C (GHz): 2.64017, 1.63661, 1.13074
Dipole moment mu (Debye): 1.8836
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1033.7599
Zero-point vibrational energy (Hartree): 0.113223
Internal energy at 0 K (Hartree): -453.975783
Internal energy at 298.15 K (Hartree): -453.967774
Enthalpy at 298.15 K (Hartree): -453.96683
Free energy at 298.15 K (Hartree): -454.008522
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1533.258628145
Atomization energy at 298.15 K (kcal/mol): -1541.564337269
Atomization enthalpy at 298.15 K (kcal/mol): -1549.861261267
Atomization free energy at 298.15 K (kcal/mol): -1430.4174331531