Molecule SMILES: OCC12NC1C1C(O)C21
Rotational constants A, B, C (GHz): 3.82181, 1.15279, 1.10996
Dipole moment mu (Debye): 3.9403
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1142.5501
Zero-point vibrational energy (Hartree): 0.147853
Internal energy at 0 K (Hartree): -438.984754
Internal energy at 298.15 K (Hartree): -438.976844
Enthalpy at 298.15 K (Hartree): -438.9759
Free energy at 298.15 K (Hartree): -439.017038
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1687.1495628141
Atomization energy at 298.15 K (kcal/mol): -1698.18368107
Atomization enthalpy at 298.15 K (kcal/mol): -1708.259593083
Atomization free energy at 298.15 K (kcal/mol): -1564.274515488