Molecule SMILES: C1CCC(=O)NC(=O)C1
Rotational constants A, B, C (GHz): 2.1723, 1.6479, 1.02705
Dipole moment mu (Debye): 3.5156
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1148.8731
Zero-point vibrational energy (Hartree): 0.150391
Internal energy at 0 K (Hartree): -439.167622
Internal energy at 298.15 K (Hartree): -439.159627
Enthalpy at 298.15 K (Hartree): -439.158682
Free energy at 298.15 K (Hartree): -439.200532
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1801.9008786261
Atomization energy at 298.15 K (kcal/mol): -1812.881658617
Atomization enthalpy at 298.15 K (kcal/mol): -1822.956943121
Atomization free energy at 298.15 K (kcal/mol): -1679.4186519341