Molecule SMILES: OCC12CN3CCC1C23
Rotational constants A, B, C (GHz): 3.89592, 1.26388, 1.13084
Dipole moment mu (Debye): 2.6497
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1135.4316
Zero-point vibrational energy (Hartree): 0.173026
Internal energy at 0 K (Hartree): -403.100959
Internal energy at 298.15 K (Hartree): -403.093109
Enthalpy at 298.15 K (Hartree): -403.092165
Free energy at 298.15 K (Hartree): -403.13331
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1896.402479008
Atomization energy at 298.15 K (kcal/mol): -1909.251980801
Atomization enthalpy at 298.15 K (kcal/mol): -1920.513884824
Atomization free energy at 298.15 K (kcal/mol): -1760.454536685