Molecule SMILES: OCC12CN1CC1CC21
Rotational constants A, B, C (GHz): 2.66564, 1.48195, 1.32776
Dipole moment mu (Debye): 1.7337
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1069.217
Zero-point vibrational energy (Hartree): 0.172751
Internal energy at 0 K (Hartree): -403.106352
Internal energy at 298.15 K (Hartree): -403.098442
Enthalpy at 298.15 K (Hartree): -403.097498
Free energy at 298.15 K (Hartree): -403.13879
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1899.786635045
Atomization energy at 298.15 K (kcal/mol): -1912.598486298
Atomization enthalpy at 298.15 K (kcal/mol): -1923.860390321
Atomization free energy at 298.15 K (kcal/mol): -1763.893286005