Molecule SMILES: OCC12CC3C1CN3C2
Rotational constants A, B, C (GHz): 3.44934, 1.36462, 1.30601
Dipole moment mu (Debye): 2.8549
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1057.2659
Zero-point vibrational energy (Hartree): 0.173207
Internal energy at 0 K (Hartree): -403.080774
Internal energy at 298.15 K (Hartree): -403.073279
Enthalpy at 298.15 K (Hartree): -403.072335
Free energy at 298.15 K (Hartree): -403.112718
Heat capacity at 298.15 K (cal/mol K): 30.333
Atomization energy at 0 K (kcal/mol): -1883.7362098431
Atomization energy at 298.15 K (kcal/mol): -1896.8084773311
Atomization enthalpy at 298.15 K (kcal/mol): -1908.070381354
Atomization free energy at 298.15 K (kcal/mol): -1747.5328713571