Molecule SMILES: C1CC1C(=O)CC(=O)N
Rotational constants A, B, C (GHz): 4.30251, 0.83151, 0.75655
Dipole moment mu (Debye): 3.3257
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1504.2636
Zero-point vibrational energy (Hartree): 0.146914
Internal energy at 0 K (Hartree): -439.133218
Internal energy at 298.15 K (Hartree): -439.124004
Enthalpy at 298.15 K (Hartree): -439.12306
Free energy at 298.15 K (Hartree): -439.168866
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1780.31205899
Atomization energy at 298.15 K (kcal/mol): -1790.5279055101
Atomization enthalpy at 298.15 K (kcal/mol): -1800.603817523
Atomization free energy at 298.15 K (kcal/mol): -1659.54795194