Molecule SMILES: C1CC1n2c(=O)onn2
Rotational constants A, B, C (GHz): 3.33788, 1.38262, 1.06059
Dipole moment mu (Debye): 3.8278
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1080.0803
Zero-point vibrational energy (Hartree): 0.100838
Internal energy at 0 K (Hartree): -469.966362
Internal energy at 298.15 K (Hartree): -469.95899
Enthalpy at 298.15 K (Hartree): -469.958046
Free energy at 298.15 K (Hartree): -469.999469
Heat capacity at 298.15 K (cal/mol K): 26.689
Atomization energy at 0 K (kcal/mol): -1378.742694512
Atomization energy at 298.15 K (kcal/mol): -1386.558946616
Atomization enthalpy at 298.15 K (kcal/mol): -1394.2628746091
Atomization free energy at 298.15 K (kcal/mol): -1282.5097967991