Molecule SMILES: OCCC12CC(N1)C2=O
Rotational constants A, B, C (GHz): 3.06058, 1.06294, 0.92883
Dipole moment mu (Debye): 2.3901
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1294.0411
Zero-point vibrational energy (Hartree): 0.14684
Internal energy at 0 K (Hartree): -439.01945
Internal energy at 298.15 K (Hartree): -439.010679
Enthalpy at 298.15 K (Hartree): -439.009735
Free energy at 298.15 K (Hartree): -439.053652
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1708.9216150781
Atomization energy at 298.15 K (kcal/mol): -1719.415448085
Atomization enthalpy at 298.15 K (kcal/mol): -1729.491360098
Atomization free energy at 298.15 K (kcal/mol): -1587.250130014