Molecule SMILES: OCC12CN1C1C(O)C21
Rotational constants A, B, C (GHz): 3.53149, 1.23975, 1.14158
Dipole moment mu (Debye): 2.1119
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1114.2889
Zero-point vibrational energy (Hartree): 0.147206
Internal energy at 0 K (Hartree): -438.977069
Internal energy at 298.15 K (Hartree): -438.968856
Enthalpy at 298.15 K (Hartree): -438.967911
Free energy at 298.15 K (Hartree): -439.009752
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1682.327156149
Atomization energy at 298.15 K (kcal/mol): -1693.1711391781
Atomization enthalpy at 298.15 K (kcal/mol): -1703.246423682
Atomization free energy at 298.15 K (kcal/mol): -1559.702484914