Molecule SMILES: OCC12NC1C1CC2O1
Rotational constants A, B, C (GHz): 3.27286, 1.41302, 1.27338
Dipole moment mu (Debye): 2.1453
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1036.7782
Zero-point vibrational energy (Hartree): 0.148931
Internal energy at 0 K (Hartree): -439.004863
Internal energy at 298.15 K (Hartree): -438.997385
Enthalpy at 298.15 K (Hartree): -438.99644
Free energy at 298.15 K (Hartree): -439.036937
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1699.768141295
Atomization energy at 298.15 K (kcal/mol): -1711.073343439
Atomization enthalpy at 298.15 K (kcal/mol): -1721.148627943
Atomization free energy at 298.15 K (kcal/mol): -1576.761317079