Molecule SMILES: OCC12CN3CC1C23
Rotational constants A, B, C (GHz): 4.63425, 1.59717, 1.53087
Dipole moment mu (Debye): 1.7718
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 881.2175
Zero-point vibrational energy (Hartree): 0.143402
Internal energy at 0 K (Hartree): -363.773121
Internal energy at 298.15 K (Hartree): -363.76622
Enthalpy at 298.15 K (Hartree): -363.765276
Free energy at 298.15 K (Hartree): -363.804245
Heat capacity at 298.15 K (cal/mol K): 26.868
Atomization energy at 0 K (kcal/mol): -1594.871854328
Atomization energy at 298.15 K (kcal/mol): -1605.650576421
Atomization enthalpy at 298.15 K (kcal/mol): -1615.1341199379
Atomization free energy at 298.15 K (kcal/mol): -1480.652038639