Molecule SMILES: OCC12CN1CC2O
Rotational constants A, B, C (GHz): 3.00971, 1.85591, 1.42266
Dipole moment mu (Debye): 1.1611
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 913.1026
Zero-point vibrational energy (Hartree): 0.141961
Internal energy at 0 K (Hartree): -400.939246
Internal energy at 298.15 K (Hartree): -400.931249
Enthalpy at 298.15 K (Hartree): -400.930305
Free energy at 298.15 K (Hartree): -400.971757
Heat capacity at 298.15 K (cal/mol K): 29.722
Atomization energy at 0 K (kcal/mol): -1562.4409341901
Atomization energy at 298.15 K (kcal/mol): -1572.53127891
Atomization enthalpy at 298.15 K (kcal/mol): -1582.014822427
Atomization free energy at 298.15 K (kcal/mol): -1448.8354498121