Molecule SMILES: OCC12CN1CC2
Rotational constants A, B, C (GHz): 5.52942, 2.01665, 1.77633
Dipole moment mu (Debye): 1.6216
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 746.9279
Zero-point vibrational energy (Hartree): 0.1375
Internal energy at 0 K (Hartree): -325.721867
Internal energy at 298.15 K (Hartree): -325.715062
Enthalpy at 298.15 K (Hartree): -325.714117
Free energy at 298.15 K (Hartree): -325.752653
Heat capacity at 298.15 K (cal/mol K): 25.42
Atomization energy at 0 K (kcal/mol): -1466.55755899
Atomization energy at 298.15 K (kcal/mol): -1476.507341694
Atomization enthalpy at 298.15 K (kcal/mol): -1485.397889206
Atomization free energy at 298.15 K (kcal/mol): -1361.252763664