Molecule SMILES: OCC12NC1CCC2O
Rotational constants A, B, C (GHz): 2.60603, 1.51331, 1.14377
Dipole moment mu (Debye): 2.4986
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1116.9351
Zero-point vibrational energy (Hartree): 0.172928
Internal energy at 0 K (Hartree): -440.270286
Internal energy at 298.15 K (Hartree): -440.261867
Enthalpy at 298.15 K (Hartree): -440.260923
Free energy at 298.15 K (Hartree): -440.30315
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1865.980842688
Atomization energy at 298.15 K (kcal/mol): -1878.4726643511
Atomization enthalpy at 298.15 K (kcal/mol): -1889.734568374
Atomization free energy at 298.15 K (kcal/mol): -1730.09878881