Molecule SMILES: CCC1CNC(=O)C1=O
Rotational constants A, B, C (GHz): 3.02451, 1.23448, 0.91223
Dipole moment mu (Debye): 5.6274
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1265.8161
Zero-point vibrational energy (Hartree): 0.14807
Internal energy at 0 K (Hartree): -439.145286
Internal energy at 298.15 K (Hartree): -439.136445
Enthalpy at 298.15 K (Hartree): -439.135501
Free energy at 298.15 K (Hartree): -439.179414
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1787.884837602
Atomization energy at 298.15 K (kcal/mol): -1798.334744979
Atomization enthalpy at 298.15 K (kcal/mol): -1808.410656992
Atomization free energy at 298.15 K (kcal/mol): -1666.166916872