Molecule SMILES: OCC12NC1CC21CO1
Rotational constants A, B, C (GHz): 2.7956, 1.3955, 1.11515
Dipole moment mu (Debye): 1.228
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1119.7051
Zero-point vibrational energy (Hartree): 0.147221
Internal energy at 0 K (Hartree): -439.004496
Internal energy at 298.15 K (Hartree): -438.996177
Enthalpy at 298.15 K (Hartree): -438.995233
Free energy at 298.15 K (Hartree): -439.037443
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1699.5378454921
Atomization energy at 298.15 K (kcal/mol): -1710.315312567
Atomization enthalpy at 298.15 K (kcal/mol): -1720.39122458
Atomization free energy at 298.15 K (kcal/mol): -1577.078836633