Molecule SMILES: OCC12CC(C1)N2C=O
Rotational constants A, B, C (GHz): 2.2341, 1.61713, 1.12933
Dipole moment mu (Debye): 5.1547
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1108.5843
Zero-point vibrational energy (Hartree): 0.147025
Internal energy at 0 K (Hartree): -439.028709
Internal energy at 298.15 K (Hartree): -439.020231
Enthalpy at 298.15 K (Hartree): -439.019287
Free energy at 298.15 K (Hartree): -439.062001
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1714.7317209091
Atomization energy at 298.15 K (kcal/mol): -1725.4094140531
Atomization enthalpy at 298.15 K (kcal/mol): -1735.485326066
Atomization free energy at 298.15 K (kcal/mol): -1592.4892026551