Molecule SMILES: OCC1C2N1C1CC21O
Rotational constants A, B, C (GHz): 4.58387, 0.98127, 0.91436
Dipole moment mu (Debye): 2.7641
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1288.5809
Zero-point vibrational energy (Hartree): 0.146713
Internal energy at 0 K (Hartree): -438.979271
Internal energy at 298.15 K (Hartree): -438.970939
Enthalpy at 298.15 K (Hartree): -438.969995
Free energy at 298.15 K (Hartree): -439.012111
Heat capacity at 298.15 K (cal/mol K): 32.437
Atomization energy at 0 K (kcal/mol): -1683.708930967
Atomization energy at 298.15 K (kcal/mol): -1694.4782404251
Atomization enthalpy at 298.15 K (kcal/mol): -1704.554152438
Atomization free energy at 298.15 K (kcal/mol): -1561.1827786451