Molecule SMILES: CC1(CC(=O)C(=O)N1)C
Rotational constants A, B, C (GHz): 2.64583, 1.32521, 1.09768
Dipole moment mu (Debye): 6.0373
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1164.7658
Zero-point vibrational energy (Hartree): 0.146542
Internal energy at 0 K (Hartree): -439.151863
Internal energy at 298.15 K (Hartree): -439.142981
Enthalpy at 298.15 K (Hartree): -439.142037
Free energy at 298.15 K (Hartree): -439.185786
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -1792.0119642951
Atomization energy at 298.15 K (kcal/mol): -1802.4361438031
Atomization enthalpy at 298.15 K (kcal/mol): -1812.5120558161
Atomization free energy at 298.15 K (kcal/mol): -1670.1654042201