Molecule SMILES: C1CC(C1)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.41999, 1.06248, 0.89059
Dipole moment mu (Debye): 0.9937
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1319.1433
Zero-point vibrational energy (Hartree): 0.147372
Internal energy at 0 K (Hartree): -439.127351
Internal energy at 298.15 K (Hartree): -439.118183
Enthalpy at 298.15 K (Hartree): -439.117239
Free energy at 298.15 K (Hartree): -439.162644
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1776.630463687
Atomization energy at 298.15 K (kcal/mol): -1786.875175621
Atomization enthalpy at 298.15 K (kcal/mol): -1796.951087634
Atomization free energy at 298.15 K (kcal/mol): -1655.643590942