Molecule SMILES: OCC1C2CN3C2CC13
Rotational constants A, B, C (GHz): 3.24244, 1.40854, 1.20542
Dipole moment mu (Debye): 1.9336
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1085.6267
Zero-point vibrational energy (Hartree): 0.173686
Internal energy at 0 K (Hartree): -403.082058
Internal energy at 298.15 K (Hartree): -403.07466
Enthalpy at 298.15 K (Hartree): -403.073716
Free energy at 298.15 K (Hartree): -403.113962
Heat capacity at 298.15 K (cal/mol K): 29.917
Atomization energy at 0 K (kcal/mol): -1884.5419313991
Atomization energy at 298.15 K (kcal/mol): -1897.67506726
Atomization enthalpy at 298.15 K (kcal/mol): -1908.936971283
Atomization free energy at 298.15 K (kcal/mol): -1748.3134925531