Molecule SMILES: N=C1CCC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.86737, 1.46112, 0.99901
Dipole moment mu (Debye): 2.8067
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1111.3997
Zero-point vibrational energy (Hartree): 0.114136
Internal energy at 0 K (Hartree): -454.008502
Internal energy at 298.15 K (Hartree): -454.000802
Enthalpy at 298.15 K (Hartree): -453.999858
Free energy at 298.15 K (Hartree): -454.041274
Heat capacity at 298.15 K (cal/mol K): 28.658
Atomization energy at 0 K (kcal/mol): -1553.7900951161
Atomization energy at 298.15 K (kcal/mol): -1562.289704521
Atomization enthalpy at 298.15 K (kcal/mol): -1570.586628519
Atomization free energy at 298.15 K (kcal/mol): -1450.969607921