Molecule SMILES: OCC1C2CC(C=O)N12
Rotational constants A, B, C (GHz): 2.26405, 1.49485, 1.10964
Dipole moment mu (Debye): 2.261
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1130.6781
Zero-point vibrational energy (Hartree): 0.146562
Internal energy at 0 K (Hartree): -439.025032
Internal energy at 298.15 K (Hartree): -439.016309
Enthalpy at 298.15 K (Hartree): -439.015365
Free energy at 298.15 K (Hartree): -439.058781
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1712.4243703161
Atomization energy at 298.15 K (kcal/mol): -1722.948323755
Atomization enthalpy at 298.15 K (kcal/mol): -1733.024235768
Atomization free energy at 298.15 K (kcal/mol): -1590.4686236751