Molecule SMILES: OCC12CN1CC(O)C2
Rotational constants A, B, C (GHz): 3.10066, 1.18489, 1.0612
Dipole moment mu (Debye): 2.1414
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1203.4269
Zero-point vibrational energy (Hartree): 0.171601
Internal energy at 0 K (Hartree): -440.258914
Internal energy at 298.15 K (Hartree): -440.250212
Enthalpy at 298.15 K (Hartree): -440.249268
Free energy at 298.15 K (Hartree): -440.292121
Heat capacity at 298.15 K (cal/mol K): 33.733
Atomization energy at 0 K (kcal/mol): -1858.84481034
Atomization energy at 298.15 K (kcal/mol): -1871.159046956
Atomization enthalpy at 298.15 K (kcal/mol): -1882.420950979
Atomization free energy at 298.15 K (kcal/mol): -1723.177992049