Molecule SMILES: OCC1N2CC1(O)CC2
Rotational constants A, B, C (GHz): 2.5484, 1.47658, 1.14416
Dipole moment mu (Debye): 3.7457
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1125.2803
Zero-point vibrational energy (Hartree): 0.172749
Internal energy at 0 K (Hartree): -440.240334
Internal energy at 298.15 K (Hartree): -440.232102
Enthalpy at 298.15 K (Hartree): -440.231158
Free energy at 298.15 K (Hartree): -440.272971
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1847.1856931201
Atomization energy at 298.15 K (kcal/mol): -1859.7948589661
Atomization enthalpy at 298.15 K (kcal/mol): -1871.056762989
Atomization free energy at 298.15 K (kcal/mol): -1711.161194699