Molecule SMILES: CC1CNC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.85378, 1.31866, 0.93744
Dipole moment mu (Debye): 6.1424
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1229.3791
Zero-point vibrational energy (Hartree): 0.148405
Internal energy at 0 K (Hartree): -439.145545
Internal energy at 298.15 K (Hartree): -439.136976
Enthalpy at 298.15 K (Hartree): -439.136032
Free energy at 298.15 K (Hartree): -439.179072
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1788.0473624331
Atomization energy at 298.15 K (kcal/mol): -1798.667952258
Atomization enthalpy at 298.15 K (kcal/mol): -1808.743864271
Atomization free energy at 298.15 K (kcal/mol): -1665.952308794